6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine

C12H13N5O2 — CID 116650455

IUPAC6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc(CNc2ccc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C12H13N5O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7,13H2,(H3,14,15,16)
InChIKeySHJDHQXBGNMFOB-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.77
Rot. Bonds4

About 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine

6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 116650455) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID116650455
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
SMILESNc1ccc(CNc2ccc([N+](=O)[O-])c(N)n2)cc1
InChIInChI=1S/C12H13N5O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7,13H2,(H3,14,15,16)
InChIKeySHJDHQXBGNMFOB-UHFFFAOYSA-N
XLogP1.77
TPSA120.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
2-[[(6-amino-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 10083938
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
6-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79815937
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
6-N-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 79827105

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine (CID 116650455) is 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine is Nc1ccc(CNc2ccc([N+](=O)[O-])c(N)n2)cc1.
What is the InChIKey of 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is SHJDHQXBGNMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c13-9-3-1-8(2-4-9)7-15-11-6-5-10(17(18)19)12(14)16-11/h1-6H,7,13H2,(H3,14,15,16).
What are the key properties of 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine?
6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 259.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 116650455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).