[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate

C15H13BrN2O2 — CID 5344796

IUPAC[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrN2O2/c1-10-3-2-4-12(9-10)15(19)20-18-14(17)11-5-7-13(16)8-6-11/h2-9H,1H3,(H2,17,18)
InChIKeyHPZKKTINIGQDIZ-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.23
Rot. Bonds3

About [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate

[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate (PubChem CID 5344796) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate
PubChem CID5344796
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate
SMILESCc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrN2O2/c1-10-3-2-4-12(9-10)15(19)20-18-14(17)11-5-7-13(16)8-6-11/h2-9H,1H3,(H2,17,18)
InChIKeyHPZKKTINIGQDIZ-UHFFFAOYSA-N
XLogP3.23
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.23
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

CID 5338744
CID 5338744
CID 5338754
CID 5338754
CID 5344872
CID 5344872
CID 5344837
CID 5344837
CID 5338763
CID 5338763
CID 5344902
CID 5344902
CID 9587369
CID 9587369
CID 6875534
CID 6875534
CID 5344874
CID 5344874
CID 9567448
CID 9567448
CID 5348668
CID 5348668
CID 5338734
CID 5338734

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate?
The IUPAC name of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate (CID 5344796) is [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate.
What is the SMILES notation for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate?
The canonical SMILES for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate is Cc1cccc(C(=O)O/N=C(\N)c2ccc(Br)cc2)c1.
What is the InChIKey of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate?
The InChIKey is HPZKKTINIGQDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-3-2-4-12(9-10)15(19)20-18-14(17)11-5-7-13(16)8-6-11/h2-9H,1H3,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate?
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate has a molecular weight of 333.19 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-methylbenzoate is sourced from PubChem (CID 5344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).