[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

C17H16BrN3O4 — CID 5061041

IUPAC[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(N)=O)cc1
InChIInChI=1S/C17H16BrN3O4/c1-2-24-14-6-3-11(4-7-14)16(22)25-15-8-5-13(18)9-12(15)10-20-21-17(19)23/h3-10H,2H2,1H3,(H3,19,21,23)
InChIKeyJZPBDLKCGXGNIK-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.07
Rot. Bonds6

About [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate

[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (PubChem CID 5061041) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
PubChem CID5061041
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(N)=O)cc1
InChIInChI=1S/C17H16BrN3O4/c1-2-24-14-6-3-11(4-7-14)16(22)25-15-8-5-13(18)9-12(15)10-20-21-17(19)23/h3-10H,2H2,1H3,(H3,19,21,23)
InChIKeyJZPBDLKCGXGNIK-UHFFFAOYSA-N
XLogP3.07
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[4-bromo-2-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
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[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate (CID 5061041) is [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(N)=O)cc1.
What is the InChIKey of [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is JZPBDLKCGXGNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-2-24-14-6-3-11(4-7-14)16(22)25-15-8-5-13(18)9-12(15)10-20-21-17(19)23/h3-10H,2H2,1H3,(H3,19,21,23).
What are the key properties of [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate?
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 406.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 5061041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).