3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile

C13H9ClN4O2 — CID 106751796

IUPAC3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C13H9ClN4O2/c14-10-3-1-8(7-15)5-12(10)17-9-2-4-13(18(19)20)11(16)6-9/h1-6,17H,16H2
InChIKeyWOCACDFUGBTEGJ-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.45
Rot. Bonds3

About 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile

3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile (PubChem CID 106751796) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
PubChem CID106751796
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)c(Nc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C13H9ClN4O2/c14-10-3-1-8(7-15)5-12(10)17-9-2-4-13(18(19)20)11(16)6-9/h1-6,17H,16H2
InChIKeyWOCACDFUGBTEGJ-UHFFFAOYSA-N
XLogP3.45
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-nitrobenzonitrile
CID 11491982
3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
CID 107809568
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
CID 107794769
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
4-amino-3-nitrobenzonitrile
CID 595901
3-(2-amino-5-chloroanilino)-4-chlorobenzonitrile
CID 113315838
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
CID 133478289
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile?
The IUPAC name of 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile (CID 106751796) is 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile.
What is the SMILES notation for 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile?
The canonical SMILES for 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile is N#Cc1ccc(Cl)c(Nc2ccc([N+](=O)[O-])c(N)c2)c1.
What is the InChIKey of 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile?
The InChIKey is WOCACDFUGBTEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-10-3-1-8(7-15)5-12(10)17-9-2-4-13(18(19)20)11(16)6-9/h1-6,17H,16H2.
What are the key properties of 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile?
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile is sourced from PubChem (CID 106751796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).