(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide

C11H10BrN3O — CID 2839349

IUPAC(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Br)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C11H10BrN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+
InChIKeySAIJMNWJQVBOJY-JXMROGBWSA-N
MW280.13 g/mol
LogP2.14
Rot. Bonds3

About (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide

(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide (PubChem CID 2839349) has the molecular formula C11H10BrN3O and a molecular weight of 280.13 g/mol. Its IUPAC name is (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
PubChem CID2839349
Molecular FormulaC11H10BrN3O
Molecular Weight280.13 g/mol
Exact Mass279.00
IUPAC Name(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
SMILESC/C(Nc1ccc(Br)cc1)=C(/C#N)C(N)=O
InChIInChI=1S/C11H10BrN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+
InChIKeySAIJMNWJQVBOJY-JXMROGBWSA-N
XLogP2.14
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
(E)-N-(4-bromophenyl)-2-cyano-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11566113
(4-bromophenyl)urea
CID 16074
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
CID 177386870
(Z)-N-(4-bromophenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 54688404
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
CID 97104438
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide?
The IUPAC name of (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide (CID 2839349) is (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide.
What is the SMILES notation for (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide?
The canonical SMILES for (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide is C/C(Nc1ccc(Br)cc1)=C(/C#N)C(N)=O.
What is the InChIKey of (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide?
The InChIKey is SAIJMNWJQVBOJY-JXMROGBWSA-N. The full InChI is InChI=1S/C11H10BrN3O/c1-7(10(6-13)11(14)16)15-9-4-2-8(12)3-5-9/h2-5,15H,1H3,(H2,14,16)/b10-7+.
What are the key properties of (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide?
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide has a molecular weight of 280.13 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromoanilino)-2-cyanobut-2-enamide is sourced from PubChem (CID 2839349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).