methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

C18H13BrN2O3 — CID 124551858

IUPACmethyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H13BrN2O3/c1-24-18(23)13-7-5-12(6-8-13)9-14(11-20)17(22)21-16-4-2-3-15(19)10-16/h2-10H,1H3,(H,21,22)/b14-9-
InChIKeyBOPYRRXLYMRGGX-ZROIWOOFSA-N
MW385.22 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 124551858) has the molecular formula C18H13BrN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID124551858
Molecular FormulaC18H13BrN2O3
Molecular Weight385.22 g/mol
Exact Mass384.01
IUPAC Namemethyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H13BrN2O3/c1-24-18(23)13-7-5-12(6-8-13)9-14(11-20)17(22)21-16-4-2-3-15(19)10-16/h2-10H,1H3,(H,21,22)/b14-9-
InChIKeyBOPYRRXLYMRGGX-ZROIWOOFSA-N
XLogP3.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
N-(3-bromophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2790438
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(E)-N-(3-bromophenyl)-2-cyano-3-(2-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 21229477
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 124551858) is methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is BOPYRRXLYMRGGX-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H13BrN2O3/c1-24-18(23)13-7-5-12(6-8-13)9-14(11-20)17(22)21-16-4-2-3-15(19)10-16/h2-10H,1H3,(H,21,22)/b14-9-.
What are the key properties of methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 385.22 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 124551858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).