2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine

C37H73ClN12O4 — CID 159135991

IUPAC2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC.C.C.C.C.C.C.CN1CCN(c2ncccc2N)CC1.CN1CCN(c2ncccc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.7CH4/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10;1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10;6-5-4(8(9)10)2-1-3-7-5;1-7-4-2-6-3-5-7;;;;;;;/h2-4H,5-8H2,1H3;2-4H,5-8,11H2,1H3;1-3H;6H,2-5H2,1H3;7*1H4
InChIKeyKHMOOXQCASCFBZ-UHFFFAOYSA-N
MW785.52 g/mol
LogP6.77
Rot. Bonds4

About 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine

2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine (PubChem CID 159135991) has the molecular formula C37H73ClN12O4 and a molecular weight of 785.52 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
PubChem CID159135991
Molecular FormulaC37H73ClN12O4
Molecular Weight785.52 g/mol
Exact Mass784.56
IUPAC Name2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC.C.C.C.C.C.C.CN1CCN(c2ncccc2N)CC1.CN1CCN(c2ncccc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.7CH4/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10;1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10;6-5-4(8(9)10)2-1-3-7-5;1-7-4-2-6-3-5-7;;;;;;;/h2-4H,5-8H2,1H3;2-4H,5-8,11H2,1H3;1-3H;6H,2-5H2,1H3;7*1H4
InChIKeyKHMOOXQCASCFBZ-UHFFFAOYSA-N
XLogP6.77
TPSA179.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.52
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Chloro-pyridin-2-yl)-(3,5-dinitro-pyridin-2-yl)-amine
CID 3097917
3,12-Bis(4-chloro-6-methyl-3-nitro-2-pyridyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane
CID 493202
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 67995333
2-N-[2-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 67997262
2-N-[4-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 141616988
2-N-[4-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-3-ylpyridine-2,6-diamine
CID 141617003
3-Chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;5-chloro-6-(4,4-difluoropiperidin-1-yl)pyridin-3-amine
CID 156213019
1-(3-Chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156565847
4-Chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
CID 156565891
2-Chloro-5-nitropyridin-4-amine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
CID 156565939
1-(3-Chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
CID 156565942
1-(5-Nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
CID 156566036

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?
The IUPAC name of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine (CID 159135991) is 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine.
What is the SMILES notation for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?
The canonical SMILES for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine is C.C.C.C.C.C.C.CN1CCN(c2ncccc2N)CC1.CN1CCN(c2ncccc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?
The InChIKey is KHMOOXQCASCFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2.C10H16N4.C5H3ClN2O2.C5H12N2.7CH4/c1-12-5-7-13(8-6-12)10-9(14(15)16)3-2-4-11-10;1-13-5-7-14(8-6-13)10-9(11)3-2-4-12-10;6-5-4(8(9)10)2-1-3-7-5;1-7-4-2-6-3-5-7;;;;;;;/h2-4H,5-8H2,1H3;2-4H,5-8,11H2,1H3;1-3H;6H,2-5H2,1H3;7*1H4.
What are the key properties of 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine?
2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 785.52 g/mol, XLogP of 6.77, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;methane;1-methyl-4-(3-nitro-2-pyridinyl)piperazine;1-methylpiperazine;2-(4-methylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 159135991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).