(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

C17H14BrN3O2 — CID 108855404

IUPAC(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccccc2O)ccc1Br
InChIInChI=1S/C17H14BrN3O2/c1-11-8-13(6-7-14(11)18)20-10-12(9-19)17(23)21-15-4-2-3-5-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeySVVUXLGMWNZKOZ-BENRWUELSA-N
MW372.22 g/mol
LogP3.92
Rot. Bonds4

About (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide

(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (PubChem CID 108855404) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
PubChem CID108855404
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
SMILESCc1cc(N/C=C(/C#N)C(=O)Nc2ccccc2O)ccc1Br
InChIInChI=1S/C17H14BrN3O2/c1-11-8-13(6-7-14(11)18)20-10-12(9-19)17(23)21-15-4-2-3-5-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-
InChIKeySVVUXLGMWNZKOZ-BENRWUELSA-N
XLogP3.92
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-bromo-3-methylanilino)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 108815980
(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
CID 108818217
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855375
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849446
(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855192
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843063
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
4-[[(Z)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enoyl]amino]butanoic acid
CID 108846089
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(2-hydroxyphenyl)prop-2-enamide chloride
CID 108855391
(Z)-N-(4-acetamidophenyl)-3-(2-bromoanilino)-2-cyanoprop-2-enamide
CID 108818839
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855430

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide (CID 108855404) is (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is Cc1cc(N/C=C(/C#N)C(=O)Nc2ccccc2O)ccc1Br.
What is the InChIKey of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
The InChIKey is SVVUXLGMWNZKOZ-BENRWUELSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11-8-13(6-7-14(11)18)20-10-12(9-19)17(23)21-15-4-2-3-5-16(15)22/h2-8,10,20,22H,1H3,(H,21,23)/b12-10-.
What are the key properties of (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide?
(Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide has a molecular weight of 372.22 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-methylanilino)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).