[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate

C15H12BrNO2 — CID 6875534

IUPAC[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO2/c1-11-3-2-4-13(9-11)15(18)19-17-10-12-5-7-14(16)8-6-12/h2-10H,1H3/b17-10+
InChIKeyPLAHKHBHZRLPII-LICLKQGHSA-N
MW318.17 g/mol
LogP3.95
Rot. Bonds3

About [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate

[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate (PubChem CID 6875534) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate.

Molecular Properties

Compound Name[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate
PubChem CID6875534
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1
InChIInChI=1S/C15H12BrNO2/c1-11-3-2-4-13(9-11)15(18)19-17-10-12-5-7-14(16)8-6-12/h2-10H,1H3/b17-10+
InChIKeyPLAHKHBHZRLPII-LICLKQGHSA-N
XLogP3.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate?
The IUPAC name of [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate (CID 6875534) is [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate.
What is the SMILES notation for [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate?
The canonical SMILES for [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C/c2ccc(Br)cc2)c1.
What is the InChIKey of [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate?
The InChIKey is PLAHKHBHZRLPII-LICLKQGHSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-11-3-2-4-13(9-11)15(18)19-17-10-12-5-7-14(16)8-6-12/h2-10H,1H3/b17-10+.
What are the key properties of [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate?
[(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate has a molecular weight of 318.17 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-bromophenyl)methylideneamino] 3-methylbenzoate is sourced from PubChem (CID 6875534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).