[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate

C15H13ClN2O2 — CID 2876644

IUPAC[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClN2O2/c1-10-6-8-11(9-7-10)15(19)20-18-14(17)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyZFQVINGMRXCSBS-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.13
Rot. Bonds3

About [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate

[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate (PubChem CID 2876644) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
PubChem CID2876644
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccccc2Cl)cc1
InChIInChI=1S/C15H13ClN2O2/c1-10-6-8-11(9-7-10)15(19)20-18-14(17)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyZFQVINGMRXCSBS-UHFFFAOYSA-N
XLogP3.13
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(E)-[amino-(2-chlorophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6243258
[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
CID 135443993
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-phenylbenzoate
CID 19294123
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
CID 8795841
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734

Frequently Asked Questions

What is the IUPAC name of [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate?
The IUPAC name of [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate (CID 2876644) is [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C(N)c2ccccc2Cl)cc1.
What is the InChIKey of [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate?
The InChIKey is ZFQVINGMRXCSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-10-6-8-11(9-7-10)15(19)20-18-14(17)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18).
What are the key properties of [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate?
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate has a molecular weight of 288.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 2876644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).