4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline

C13H9ClN6O2 — CID 9196083

IUPAC4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C13H9ClN6O2/c14-9-4-5-12(13(6-9)20(21)22)16-10-2-1-3-11(7-10)19-8-15-17-18-19/h1-8,16H
InChIKeySAFXXDGONOGEHH-UHFFFAOYSA-N
MW316.71 g/mol
LogP2.97
Rot. Bonds4

About 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline

4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline (PubChem CID 9196083) has the molecular formula C13H9ClN6O2 and a molecular weight of 316.71 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
PubChem CID9196083
Molecular FormulaC13H9ClN6O2
Molecular Weight316.71 g/mol
Exact Mass316.05
IUPAC Name4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)ccc1Nc1cccc(-n2cnnn2)c1
InChIInChI=1S/C13H9ClN6O2/c14-9-4-5-12(13(6-9)20(21)22)16-10-2-1-3-11(7-10)19-8-15-17-18-19/h1-8,16H
InChIKeySAFXXDGONOGEHH-UHFFFAOYSA-N
XLogP2.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline 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-nitro-4-[3-(tetrazol-1-yl)anilino]phenyl]-phenylmethanone
CID 9185846
3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
CID 9251606
1-[2-(4-chlorophenyl)-5-[3-(tetrazol-1-yl)anilino]triazol-4-yl]ethanone
CID 23606513
N-[(2,5-dichlorophenyl)methyl]-3-(tetrazol-1-yl)aniline
CID 103696972
N-[(2,4-dichlorophenyl)methyl]-3-(tetrazol-1-yl)aniline
CID 43231375
5-methylsulfanyl-2-nitro-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 34551806
N-[1-(3-chlorophenyl)ethyl]-3-(tetrazol-1-yl)aniline
CID 43683959
N-(2,5-dichlorophenyl)-3-(tetrazol-1-yl)benzamide
CID 16648846
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888773
(E)-3-(3,5-dichlorophenyl)-N-[3-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 24555485
2-(2,6-dichlorophenyl)-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 7692890

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline?
The IUPAC name of 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline (CID 9196083) is 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline.
What is the SMILES notation for 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline?
The canonical SMILES for 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline is O=[N+]([O-])c1cc(Cl)ccc1Nc1cccc(-n2cnnn2)c1.
What is the InChIKey of 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline?
The InChIKey is SAFXXDGONOGEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O2/c14-9-4-5-12(13(6-9)20(21)22)16-10-2-1-3-11(7-10)19-8-15-17-18-19/h1-8,16H.
What are the key properties of 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline?
4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline has a molecular weight of 316.71 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[3-(tetrazol-1-yl)phenyl]aniline is sourced from PubChem (CID 9196083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).