3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile

C14H8ClN3O2 — CID 794489

IUPAC3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H8ClN3O2/c15-14-5-4-13(18(19)20)7-11(14)9-17-12-3-1-2-10(6-12)8-16/h1-7,9H/b17-9+
InChIKeyWSSONWRPMGRGPD-RQZCQDPDSA-N
MW285.69 g/mol
LogP3.87
Rot. Bonds3

About 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile

3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile (PubChem CID 794489) has the molecular formula C14H8ClN3O2 and a molecular weight of 285.69 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
PubChem CID794489
Molecular FormulaC14H8ClN3O2
Molecular Weight285.69 g/mol
Exact Mass285.03
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C14H8ClN3O2/c15-14-5-4-13(18(19)20)7-11(14)9-17-12-3-1-2-10(6-12)8-16/h1-7,9H/b17-9+
InChIKeyWSSONWRPMGRGPD-RQZCQDPDSA-N
XLogP3.87
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
1-(2-chloro-5-nitrophenyl)-N-[4-[4-[(2-chloro-5-nitrophenyl)methylideneamino]phenyl]phenyl]methanimine
CID 3109084
1-(2-chloro-5-nitrophenyl)-N-(4-chlorophenyl)methanimine
CID 792217
1-(2-chloro-5-nitrophenyl)-N-(4-fluorophenyl)methanimine
CID 792316
2-[(3-ethynylphenyl)iminomethyl]-1-[[2-[(3-ethynylphenyl)iminomethyl]-4-nitrophenoxy]amino]oxy-4-nitrobenzene
CID 89270912
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
2-[(3-ethynylphenyl)iminomethyl]-5-nitrophenol
CID 142621598
4-[(2-chloro-5-nitrophenyl)methylideneamino]-N,N-dimethylaniline
CID 126104463
5-[(2-chloro-5-nitrophenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3100348
4-[(3-nitrophenyl)methylideneamino]benzonitrile
CID 67289282
2-bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenolate
CID 6933705

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile (CID 794489) is 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile is N#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile?
The InChIKey is WSSONWRPMGRGPD-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H8ClN3O2/c15-14-5-4-13(18(19)20)7-11(14)9-17-12-3-1-2-10(6-12)8-16/h1-7,9H/b17-9+.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile?
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile has a molecular weight of 285.69 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 794489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).