3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile

C14H13N5O2 — CID 43033780

IUPAC3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O2/c15-10-11-4-5-12(13(9-11)19(20)21)16-7-8-18-14-3-1-2-6-17-14/h1-6,9,16H,7-8H2,(H,17,18)
InChIKeyVUQMXTVNNXUWDQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.39
Rot. Bonds6

About 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile

3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile (PubChem CID 43033780) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
PubChem CID43033780
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
SMILESN#Cc1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O2/c15-10-11-4-5-12(13(9-11)19(20)21)16-7-8-18-14-3-1-2-6-17-14/h1-6,9,16H,7-8H2,(H,17,18)
InChIKeyVUQMXTVNNXUWDQ-UHFFFAOYSA-N
XLogP2.39
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
N-(4-fluoro-2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 47121117
1-[3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]phenyl]ethanone
CID 37104641
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-nitro-4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]benzonitrile
CID 133398771
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[2-(2-ethoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 133289758
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile?
The IUPAC name of 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile (CID 43033780) is 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile?
The canonical SMILES for 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile is N#Cc1ccc(NCCNc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile?
The InChIKey is VUQMXTVNNXUWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c15-10-11-4-5-12(13(9-11)19(20)21)16-7-8-18-14-3-1-2-6-17-14/h1-6,9,16H,7-8H2,(H,17,18).
What are the key properties of 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile?
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile has a molecular weight of 283.29 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile is sourced from PubChem (CID 43033780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).