4-[(3-nitrophenyl)methylideneamino]benzonitrile

C14H9N3O2 — CID 67289282

IUPAC4-[(3-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N3O2/c15-9-11-4-6-13(7-5-11)16-10-12-2-1-3-14(8-12)17(18)19/h1-8,10H/b16-10+
InChIKeyFYLPXXZUFAZJBQ-MHWRWJLKSA-N
MW251.25 g/mol
LogP3.22
Rot. Bonds3

About 4-[(3-nitrophenyl)methylideneamino]benzonitrile

4-[(3-nitrophenyl)methylideneamino]benzonitrile (PubChem CID 67289282) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylideneamino]benzonitrile.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylideneamino]benzonitrile
PubChem CID67289282
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name4-[(3-nitrophenyl)methylideneamino]benzonitrile
SMILESN#Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N3O2/c15-9-11-4-6-13(7-5-11)16-10-12-2-1-3-14(8-12)17(18)19/h1-8,10H/b16-10+
InChIKeyFYLPXXZUFAZJBQ-MHWRWJLKSA-N
XLogP3.22
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.22
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
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
CID 622181
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-nitrophenyl)methanimine
CID 4511190
N-(2,6-dichlorophenyl)-1-(3-nitrophenyl)methanimine
CID 927284
cyclopenta-1,3-diene;N-(4-cyclopenta-1,3-dien-1-ylphenyl)-1-(3-nitrophenyl)methanimine;iron(2+)
CID 4059934
cobalt(2+);bis(N-(2,4-dinitrophenyl)-1-(3-nitrophenyl)methanimine);chloride;hydroxide
CID 46196484
4-[[(E)-2-(3-nitrophenyl)ethenyl]sulfinylmethyl]benzonitrile
CID 68563399
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(3-nitrophenyl)methanimine
CID 1018484
1-(3-nitrophenyl)-N-pyridin-2-ylmethanimine
CID 692052

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylideneamino]benzonitrile?
The IUPAC name of 4-[(3-nitrophenyl)methylideneamino]benzonitrile (CID 67289282) is 4-[(3-nitrophenyl)methylideneamino]benzonitrile.
What is the SMILES notation for 4-[(3-nitrophenyl)methylideneamino]benzonitrile?
The canonical SMILES for 4-[(3-nitrophenyl)methylideneamino]benzonitrile is N#Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(3-nitrophenyl)methylideneamino]benzonitrile?
The InChIKey is FYLPXXZUFAZJBQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H9N3O2/c15-9-11-4-6-13(7-5-11)16-10-12-2-1-3-14(8-12)17(18)19/h1-8,10H/b16-10+.
What are the key properties of 4-[(3-nitrophenyl)methylideneamino]benzonitrile?
4-[(3-nitrophenyl)methylideneamino]benzonitrile has a molecular weight of 251.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylideneamino]benzonitrile is sourced from PubChem (CID 67289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).