(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C17H14BrN3O2 — CID 108821129

IUPAC(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C17H14BrN3O2/c1-23-16-8-3-2-7-15(16)21-17(22)12(10-19)11-20-14-6-4-5-13(18)9-14/h2-9,11,20H,1H3,(H,21,22)/b12-11-
InChIKeyQFVHQUZQDDQQHI-QXMHVHEDSA-N
MW372.22 g/mol
LogP3.92
Rot. Bonds5

About (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108821129) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108821129
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1
InChIInChI=1S/C17H14BrN3O2/c1-23-16-8-3-2-7-15(16)21-17(22)12(10-19)11-20-14-6-4-5-13(18)9-14/h2-9,11,20H,1H3,(H,21,22)/b12-11-
InChIKeyQFVHQUZQDDQQHI-QXMHVHEDSA-N
XLogP3.92
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821248
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108820917
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108821129) is (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Br)c1.
What is the InChIKey of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is QFVHQUZQDDQQHI-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-23-16-8-3-2-7-15(16)21-17(22)12(10-19)11-20-14-6-4-5-13(18)9-14/h2-9,11,20H,1H3,(H,21,22)/b12-11-.
What are the key properties of (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 372.22 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108821129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).