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

C11H12BrN3O2 — CID 11358434

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=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)/b5-2+
InChIKeyIZTOMICYUSXUFV-GORDUTHDSA-N
MW298.14 g/mol
LogP1.27
Rot. Bonds3

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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide (PubChem CID 11358434) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
PubChem CID11358434
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=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)/b5-2+
InChIKeyIZTOMICYUSXUFV-GORDUTHDSA-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'}

Analyze (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
(3-chlorophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485964
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
3-(5-bromo-2-methoxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3616856
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 11865261
3-(5-bromo-2-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)prop-2-enamide
CID 77064958
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540764
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971512

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide (CID 11358434) is (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)N=C(N)N.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
The InChIKey is IZTOMICYUSXUFV-GORDUTHDSA-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)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide?
(E)-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 (E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide is sourced from PubChem (CID 11358434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).