3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6ClN7O2 — CID 169342345

IUPAC3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c(Cl)c1)c1nn[nH]n1
InChIInChI=1S/C10H6ClN7O2/c11-8-3-7(1-2-9(8)18(19)20)13-5-6(4-12)10-14-16-17-15-10/h1-3,5,13H,(H,14,15,16,17)
InChIKeyLINDKWQLAQLQNW-UHFFFAOYSA-N
MW291.66 g/mol
LogP1.74
Rot. Bonds4

About 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342345) has the molecular formula C10H6ClN7O2 and a molecular weight of 291.66 g/mol. Its IUPAC name is 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342345
Molecular FormulaC10H6ClN7O2
Molecular Weight291.66 g/mol
Exact Mass291.03
IUPAC Name3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c(Cl)c1)c1nn[nH]n1
InChIInChI=1S/C10H6ClN7O2/c11-8-3-7(1-2-9(8)18(19)20)13-5-6(4-12)10-14-16-17-15-10/h1-3,5,13H,(H,14,15,16,17)
InChIKeyLINDKWQLAQLQNW-UHFFFAOYSA-N
XLogP1.74
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile 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

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
3-[4-(2,6-dimethylmorpholin-4-yl)-3-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343041
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
N-[2-chloro-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169344602
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342345) is 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc([N+](=O)[O-])c(Cl)c1)c1nn[nH]n1.
What is the InChIKey of 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is LINDKWQLAQLQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN7O2/c11-8-3-7(1-2-9(8)18(19)20)13-5-6(4-12)10-14-16-17-15-10/h1-3,5,13H,(H,14,15,16,17).
What are the key properties of 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 291.66 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).