5-(3-iodoanilino)-2-nitrobenzonitrile

C13H8IN3O2 — CID 115500923

IUPAC5-(3-iodoanilino)-2-nitrobenzonitrile
SMILESN#Cc1cc(Nc2cccc(I)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8IN3O2/c14-10-2-1-3-11(7-10)16-12-4-5-13(17(18)19)9(6-12)8-15/h1-7,16H
InChIKeyIZKNLBNURRQJCU-UHFFFAOYSA-N
MW365.13 g/mol
LogP3.81
Rot. Bonds3

About 5-(3-iodoanilino)-2-nitrobenzonitrile

5-(3-iodoanilino)-2-nitrobenzonitrile (PubChem CID 115500923) has the molecular formula C13H8IN3O2 and a molecular weight of 365.13 g/mol. Its IUPAC name is 5-(3-iodoanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-iodoanilino)-2-nitrobenzonitrile
PubChem CID115500923
Molecular FormulaC13H8IN3O2
Molecular Weight365.13 g/mol
Exact Mass364.97
IUPAC Name5-(3-iodoanilino)-2-nitrobenzonitrile
SMILESN#Cc1cc(Nc2cccc(I)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8IN3O2/c14-10-2-1-3-11(7-10)16-12-4-5-13(17(18)19)9(6-12)8-15/h1-7,16H
InChIKeyIZKNLBNURRQJCU-UHFFFAOYSA-N
XLogP3.81
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 53.81
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

2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
2-fluoro-4-(3-iodoanilino)benzonitrile
CID 113295528
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
4-bromo-N-(3-iodophenyl)-2-nitroaniline
CID 63462185
5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
5-[(4-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501204
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodoanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-iodoanilino)-2-nitrobenzonitrile (CID 115500923) is 5-(3-iodoanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-iodoanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-iodoanilino)-2-nitrobenzonitrile is N#Cc1cc(Nc2cccc(I)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-iodoanilino)-2-nitrobenzonitrile?
The InChIKey is IZKNLBNURRQJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O2/c14-10-2-1-3-11(7-10)16-12-4-5-13(17(18)19)9(6-12)8-15/h1-7,16H.
What are the key properties of 5-(3-iodoanilino)-2-nitrobenzonitrile?
5-(3-iodoanilino)-2-nitrobenzonitrile has a molecular weight of 365.13 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodoanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).