6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile

C13H11N5O2 — CID 103472658

IUPAC6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2/c14-7-11-12(18(19)20)5-6-13(17-11)16-8-9-1-3-10(15)4-2-9/h1-6H,8,15H2,(H,16,17)
InChIKeyRGFJGZAHGARGKA-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.06
Rot. Bonds4

About 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile

6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472658) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103472658
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N5O2/c14-7-11-12(18(19)20)5-6-13(17-11)16-8-9-1-3-10(15)4-2-9/h1-6H,8,15H2,(H,16,17)
InChIKeyRGFJGZAHGARGKA-UHFFFAOYSA-N
XLogP2.06
TPSA117.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
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

6-N-[(4-aminophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 116650455
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472571
3-[(6-cyano-5-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170824
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
3-nitro-6-(2-pyridin-3-ylethylamino)pyridine-2-carbonitrile
CID 103471291
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103472658) is 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCc2ccc(N)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is RGFJGZAHGARGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-7-11-12(18(19)20)5-6-13(17-11)16-8-9-1-3-10(15)4-2-9/h1-6H,8,15H2,(H,16,17).
What are the key properties of 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).