3-(3-chloro-2-nitroanilino)benzonitrile

C13H8ClN3O2 — CID 104838745

IUPAC3-(3-chloro-2-nitroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2cccc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClN3O2/c14-11-5-2-6-12(13(11)17(18)19)16-10-4-1-3-9(7-10)8-15/h1-7,16H
InChIKeyXDNQFYYAJMKIGV-UHFFFAOYSA-N
MW273.68 g/mol
LogP3.86
Rot. Bonds3

About 3-(3-chloro-2-nitroanilino)benzonitrile

3-(3-chloro-2-nitroanilino)benzonitrile (PubChem CID 104838745) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 3-(3-chloro-2-nitroanilino)benzonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-nitroanilino)benzonitrile
PubChem CID104838745
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name3-(3-chloro-2-nitroanilino)benzonitrile
SMILESN#Cc1cccc(Nc2cccc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClN3O2/c14-11-5-2-6-12(13(11)17(18)19)16-10-4-1-3-9(7-10)8-15/h1-7,16H
InChIKeyXDNQFYYAJMKIGV-UHFFFAOYSA-N
XLogP3.86
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-2-nitroanilino)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

3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
CID 114262297
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-[3-chloro-2,6-dinitro-4-(trifluoromethyl)anilino]benzonitrile
CID 21321515
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-nitroanilino)benzonitrile?
The IUPAC name of 3-(3-chloro-2-nitroanilino)benzonitrile (CID 104838745) is 3-(3-chloro-2-nitroanilino)benzonitrile.
What is the SMILES notation for 3-(3-chloro-2-nitroanilino)benzonitrile?
The canonical SMILES for 3-(3-chloro-2-nitroanilino)benzonitrile is N#Cc1cccc(Nc2cccc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(3-chloro-2-nitroanilino)benzonitrile?
The InChIKey is XDNQFYYAJMKIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-11-5-2-6-12(13(11)17(18)19)16-10-4-1-3-9(7-10)8-15/h1-7,16H.
What are the key properties of 3-(3-chloro-2-nitroanilino)benzonitrile?
3-(3-chloro-2-nitroanilino)benzonitrile has a molecular weight of 273.68 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-nitroanilino)benzonitrile is sourced from PubChem (CID 104838745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).