[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

C15H13N3O4 — CID 19289947

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c1-10-7-8-12(9-13(10)18(20)21)15(19)22-17-14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17)
InChIKeyQHIUGDVZIRHSFK-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.38
Rot. Bonds4

About [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (PubChem CID 19289947) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
PubChem CID19289947
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c1-10-7-8-12(9-13(10)18(20)21)15(19)22-17-14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17)
InChIKeyQHIUGDVZIRHSFK-UHFFFAOYSA-N
XLogP2.38
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.38
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'}

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Related Compounds

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 4-methyl-3-nitrobenzoate
CID 2880644
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
(E)-[(4-methyl-3-nitrophenyl)-phenylmethylidene]hydrazine
CID 10106404
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
ethane;4-methyl-3-nitrobenzamide
CID 143806264
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (CID 19289947) is [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The InChIKey is QHIUGDVZIRHSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-10-7-8-12(9-13(10)18(20)21)15(19)22-17-14(16)11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate has a molecular weight of 299.29 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19289947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).