2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine

C20H27ClN10O8 — CID 157463029

IUPAC2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
SMILESCN1CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N5O4.C5H2ClN3O4.C5H12N2/c1-12-2-4-13(5-3-12)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-7-4-2-6-3-5-7/h6-7H,2-5H2,1H3;1-2H;6H,2-5H2,1H3
InChIKeyBUDPOJVQRSTFCA-UHFFFAOYSA-N
MW570.95 g/mol
LogP1.72
Rot. Bonds5

About 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine

2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine (PubChem CID 157463029) has the molecular formula C20H27ClN10O8 and a molecular weight of 570.95 g/mol. Its IUPAC name is 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine.

Molecular Properties

Compound Name2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
PubChem CID157463029
Molecular FormulaC20H27ClN10O8
Molecular Weight570.95 g/mol
Exact Mass570.17
IUPAC Name2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine
SMILESCN1CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N5O4.C5H2ClN3O4.C5H12N2/c1-12-2-4-13(5-3-12)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-7-4-2-6-3-5-7/h6-7H,2-5H2,1H3;1-2H;6H,2-5H2,1H3
InChIKeyBUDPOJVQRSTFCA-UHFFFAOYSA-N
XLogP1.72
TPSA220.09 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 51.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine?
The IUPAC name of 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine (CID 157463029) is 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine.
What is the SMILES notation for 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine?
The canonical SMILES for 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine is CN1CCN(c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.CN1CCNCC1.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine?
The InChIKey is BUDPOJVQRSTFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4.C5H2ClN3O4.C5H12N2/c1-12-2-4-13(5-3-12)10-9(15(18)19)6-8(7-11-10)14(16)17;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-7-4-2-6-3-5-7/h6-7H,2-5H2,1H3;1-2H;6H,2-5H2,1H3.
What are the key properties of 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine?
2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine has a molecular weight of 570.95 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitropyridine;1-(3,5-dinitro-2-pyridinyl)-4-methylpiperazine;1-methylpiperazine is sourced from PubChem (CID 157463029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).