2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile

C14H10ClN3O2 — CID 115469458

IUPAC2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-17(12-5-3-2-4-10(12)9-16)14-8-11(15)6-7-13(14)18(19)20/h2-8H,1H3
InChIKeyHYBGOCHVPLXFRL-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.89
Rot. Bonds3

About 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile

2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile (PubChem CID 115469458) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile.

Molecular Properties

Compound Name2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
PubChem CID115469458
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccccc1C#N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClN3O2/c1-17(12-5-3-2-4-10(12)9-16)14-8-11(15)6-7-13(14)18(19)20/h2-8H,1H3
InChIKeyHYBGOCHVPLXFRL-UHFFFAOYSA-N
XLogP3.89
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.89
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
3-(5-chloro-2-nitrophenoxy)pyridine-4-carbonitrile
CID 114287950
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
2-(2-amino-3-chloro-N-methylanilino)benzonitrile
CID 104834743
N-(5-chloro-2-nitrophenyl)-N-phenylnitrous amide
CID 175678990
4-(5-chloro-2-nitrophenoxy)-3,5-difluorobenzonitrile
CID 81287464
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile?
The IUPAC name of 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile (CID 115469458) is 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile.
What is the SMILES notation for 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile?
The canonical SMILES for 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile is CN(c1ccccc1C#N)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile?
The InChIKey is HYBGOCHVPLXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c1-17(12-5-3-2-4-10(12)9-16)14-8-11(15)6-7-13(14)18(19)20/h2-8H,1H3.
What are the key properties of 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile?
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile has a molecular weight of 287.71 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile is sourced from PubChem (CID 115469458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).