3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide

C11H12BrN3O2 — CID 69437983

IUPAC3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)N=C(N)N
InChIInChI=1S/C11H12BrN3O2/c1-17-9-4-3-8(12)6-7(9)2-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16)
InChIKeyIZTOMICYUSXUFV-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.27
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide

3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide (PubChem CID 69437983) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
PubChem CID69437983
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCOc1ccc(Br)cc1C=CC(=O)N=C(N)N
InChIInChI=1S/C11H12BrN3O2/c1-17-9-4-3-8(12)6-7(9)2-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16)
InChIKeyIZTOMICYUSXUFV-UHFFFAOYSA-N
XLogP1.27
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide (CID 69437983) is 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide is COc1ccc(Br)cc1C=CC(=O)N=C(N)N.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is IZTOMICYUSXUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-17-9-4-3-8(12)6-7(9)2-5-10(16)15-11(13)14/h2-6H,1H3,(H4,13,14,15,16).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide has a molecular weight of 298.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 69437983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).