3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

C21H14BrN3O3 — CID 6297944

IUPAC3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESN#C/C(=C\c1cccn1-c1cccc(C(=O)O)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O3/c22-16-5-2-6-17(12-16)24-20(26)15(13-23)11-19-8-3-9-25(19)18-7-1-4-14(10-18)21(27)28/h1-12H,(H,24,26)(H,27,28)/b15-11+
InChIKeyFTMWMSPRWKSOKF-RVDMUPIBSA-N
MW436.27 g/mol
LogP4.48
Rot. Bonds5

About 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (PubChem CID 6297944) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
PubChem CID6297944
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
SMILESN#C/C(=C\c1cccn1-c1cccc(C(=O)O)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O3/c22-16-5-2-6-17(12-16)24-20(26)15(13-23)11-19-8-3-9-25(19)18-7-1-4-14(10-18)21(27)28/h1-12H,(H,24,26)(H,27,28)/b15-11+
InChIKeyFTMWMSPRWKSOKF-RVDMUPIBSA-N
XLogP4.48
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 54.48
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

3-[2-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126108172
3-[2-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 93030749
3-[2-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 3346041
(E)-N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 1277808
N-(3-bromophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]prop-2-enamide
CID 3866477
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44784713
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
3-[3-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 21234594
3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 5243252
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-ethylphenyl)prop-2-enamide
CID 126023925
4-[2-[(Z)-2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
CID 126249201

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid (CID 6297944) is 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is N#C/C(=C\c1cccn1-c1cccc(C(=O)O)c1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
The InChIKey is FTMWMSPRWKSOKF-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c22-16-5-2-6-17(12-16)24-20(26)15(13-23)11-19-8-3-9-25(19)18-7-1-4-14(10-18)21(27)28/h1-12H,(H,24,26)(H,27,28)/b15-11+.
What are the key properties of 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid has a molecular weight of 436.27 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 6297944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).