3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile

C13H10N4O2 — CID 24903012

IUPAC3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O2/c14-8-10-4-5-12(13(7-10)17(18)19)16-9-11-3-1-2-6-15-11/h1-7,16H,9H2
InChIKeyLRQCQFRIWMKBBG-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.47
Rot. Bonds4

About 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile

3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile (PubChem CID 24903012) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
PubChem CID24903012
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O2/c14-8-10-4-5-12(13(7-10)17(18)19)16-9-11-3-1-2-6-15-11/h1-7,16H,9H2
InChIKeyLRQCQFRIWMKBBG-UHFFFAOYSA-N
XLogP2.47
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495
3-nitro-4-[(2-pyrazol-1-ylphenyl)methylamino]benzonitrile
CID 133270552
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
4-[[2-[2-(dimethylamino)ethylamino]-3-pyridinyl]methylamino]-3-nitrobenzonitrile
CID 56795528
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile (CID 24903012) is 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile?
The InChIKey is LRQCQFRIWMKBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-8-10-4-5-12(13(7-10)17(18)19)16-9-11-3-1-2-6-15-11/h1-7,16H,9H2.
What are the key properties of 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile?
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile has a molecular weight of 254.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 24903012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).