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

C13H10N4O2 — CID 43395203

IUPAC3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O2/c14-8-11-1-2-12(13(7-11)17(18)19)16-9-10-3-5-15-6-4-10/h1-7,16H,9H2
InChIKeyIOPCKFPPBXSEQJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.47
Rot. Bonds4

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

3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile (PubChem CID 43395203) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
PubChem CID43395203
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCc2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10N4O2/c14-8-11-1-2-12(13(7-11)17(18)19)16-9-10-3-5-15-6-4-10/h1-7,16H,9H2
InChIKeyIOPCKFPPBXSEQJ-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

3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
CID 60505456
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-nitro-4-(1H-pyrrol-2-ylmethylamino)benzonitrile
CID 78965595
4-[(5-bromo-2-pyridinyl)methylamino]-3-nitrobenzonitrile
CID 78965249

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile (CID 43395203) is 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile is N#Cc1ccc(NCc2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile?
The InChIKey is IOPCKFPPBXSEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-8-11-1-2-12(13(7-11)17(18)19)16-9-10-3-5-15-6-4-10/h1-7,16H,9H2.
What are the key properties of 3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile?
3-nitro-4-(pyridin-4-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-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 43395203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).