(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide

C17H13Br2N3O — CID 108815980

IUPAC(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C17H13Br2N3O/c1-11-8-15(6-7-16(11)19)21-10-12(9-20)17(23)22-14-4-2-13(18)3-5-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyAJIPNNIXYPUVOD-BENRWUELSA-N
MW435.12 g/mol
LogP4.98
Rot. Bonds4

About (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (PubChem CID 108815980) has the molecular formula C17H13Br2N3O and a molecular weight of 435.12 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
PubChem CID108815980
Molecular FormulaC17H13Br2N3O
Molecular Weight435.12 g/mol
Exact Mass432.94
IUPAC Name(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1Br
InChIInChI=1S/C17H13Br2N3O/c1-11-8-15(6-7-16(11)19)21-10-12(9-20)17(23)22-14-4-2-13(18)3-5-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-
InChIKeyAJIPNNIXYPUVOD-BENRWUELSA-N
XLogP4.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.12
LogP ≤ 54.98
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)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
CID 108818217
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855404
(Z)-3-(4-acetamidoanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815697
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
4-[[(Z)-2-cyano-3-(3,4-dimethylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819202
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859947
[4-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl] thiocyanate
CID 108815890
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide (CID 108815980) is (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is Cc1cc(N/C=C(/C#N)C(=O)Nc2ccc(Br)cc2)ccc1Br.
What is the InChIKey of (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
The InChIKey is AJIPNNIXYPUVOD-BENRWUELSA-N. The full InChI is InChI=1S/C17H13Br2N3O/c1-11-8-15(6-7-16(11)19)21-10-12(9-20)17(23)22-14-4-2-13(18)3-5-14/h2-8,10,21H,1H3,(H,22,23)/b12-10-.
What are the key properties of (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide has a molecular weight of 435.12 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108815980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).