[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate

C15H12ClN3O4 — CID 2911415

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-9-5-6-11(8-13(9)16)15(20)23-18-14(17)10-3-2-4-12(7-10)19(21)22/h2-8H,1H3,(H2,17,18)
InChIKeyIFOSHYZOFPHWSS-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.03
Rot. Bonds4

About [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate

[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate (PubChem CID 2911415) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
PubChem CID2911415
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C15H12ClN3O4/c1-9-5-6-11(8-13(9)16)15(20)23-18-14(17)10-3-2-4-12(7-10)19(21)22/h2-8H,1H3,(H2,17,18)
InChIKeyIFOSHYZOFPHWSS-UHFFFAOYSA-N
XLogP3.03
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911087
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate (CID 2911415) is [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate is Cc1ccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
The InChIKey is IFOSHYZOFPHWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c1-9-5-6-11(8-13(9)16)15(20)23-18-14(17)10-3-2-4-12(7-10)19(21)22/h2-8H,1H3,(H2,17,18).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate?
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate has a molecular weight of 333.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate is sourced from PubChem (CID 2911415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).