(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

C19H15BrN2O2 — CID 19109254

IUPAC(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1Cc2cc(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)ccc2O1
InChIInChI=1S/C19H15BrN2O2/c1-12-7-14-8-13(5-6-18(14)24-12)9-15(11-21)19(23)22-17-4-2-3-16(20)10-17/h2-6,8-10,12H,7H2,1H3,(H,22,23)/b15-9-
InChIKeyLQRYDUXVSPJNKJ-DHDCSXOGSA-N
MW383.25 g/mol
LogP4.32
Rot. Bonds3

About (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 19109254) has the molecular formula C19H15BrN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
PubChem CID19109254
Molecular FormulaC19H15BrN2O2
Molecular Weight383.25 g/mol
Exact Mass382.03
IUPAC Name(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCC1Cc2cc(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)ccc2O1
InChIInChI=1S/C19H15BrN2O2/c1-12-7-14-8-13(5-6-18(14)24-12)9-15(11-21)19(23)22-17-4-2-3-16(20)10-17/h2-6,8-10,12H,7H2,1H3,(H,22,23)/b15-9-
InChIKeyLQRYDUXVSPJNKJ-DHDCSXOGSA-N
XLogP4.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 2031358
(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 6879600
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)prop-2-enamide
CID 2713584
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2034470

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (CID 19109254) is (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is CC1Cc2cc(/C=C(/C#N)C(=O)Nc3cccc(Br)c3)ccc2O1.
What is the InChIKey of (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is LQRYDUXVSPJNKJ-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15BrN2O2/c1-12-7-14-8-13(5-6-18(14)24-12)9-15(11-21)19(23)22-17-4-2-3-16(20)10-17/h2-6,8-10,12H,7H2,1H3,(H,22,23)/b15-9-.
What are the key properties of (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 383.25 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 19109254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).