3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile

C13H7ClIN3O2 — CID 107809568

IUPAC3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)c(Cl)c1
InChIInChI=1S/C13H7ClIN3O2/c14-10-5-8(7-16)1-3-12(10)17-9-2-4-13(18(19)20)11(15)6-9/h1-6,17H
InChIKeyQOQFGINGRIUSPI-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.47
Rot. Bonds3

About 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile

3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile (PubChem CID 107809568) has the molecular formula C13H7ClIN3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
PubChem CID107809568
Molecular FormulaC13H7ClIN3O2
Molecular Weight399.58 g/mol
Exact Mass398.93
IUPAC Name3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)c(Cl)c1
InChIInChI=1S/C13H7ClIN3O2/c14-10-5-8(7-16)1-3-12(10)17-9-2-4-13(18(19)20)11(15)6-9/h1-6,17H
InChIKeyQOQFGINGRIUSPI-UHFFFAOYSA-N
XLogP4.47
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
CID 114256275
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
3-chloro-4-(2,3-dihydro-1H-inden-5-ylamino)benzonitrile
CID 55196697
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
4-chloro-3-nitrobenzonitrile;ethane
CID 143546279
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile?
The IUPAC name of 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile (CID 107809568) is 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile is N#Cc1ccc(Nc2ccc([N+](=O)[O-])c(I)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile?
The InChIKey is QOQFGINGRIUSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClIN3O2/c14-10-5-8(7-16)1-3-12(10)17-9-2-4-13(18(19)20)11(15)6-9/h1-6,17H.
What are the key properties of 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile?
3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile has a molecular weight of 399.58 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile is sourced from PubChem (CID 107809568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).