(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid

C12H8Br2N2O4 — CID 54728569

IUPAC(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid
SMILESN#C/C(C(=O)Nc1cc(Br)ccc1Br)=C(/O)CC(=O)O
InChIInChI=1S/C12H8Br2N2O4/c13-6-1-2-8(14)9(3-6)16-12(20)7(5-15)10(17)4-11(18)19/h1-3,17H,4H2,(H,16,20)(H,18,19)/b10-7-
InChIKeyFIMQCJQBCPEESC-YFHOEESVSA-N
MW404.01 g/mol
LogP2.96
Rot. Bonds4

About (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid

(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid (PubChem CID 54728569) has the molecular formula C12H8Br2N2O4 and a molecular weight of 404.01 g/mol. Its IUPAC name is (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid
PubChem CID54728569
Molecular FormulaC12H8Br2N2O4
Molecular Weight404.01 g/mol
Exact Mass401.89
IUPAC Name(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid
SMILESN#C/C(C(=O)Nc1cc(Br)ccc1Br)=C(/O)CC(=O)O
InChIInChI=1S/C12H8Br2N2O4/c13-6-1-2-8(14)9(3-6)16-12(20)7(5-15)10(17)4-11(18)19/h1-3,17H,4H2,(H,16,20)(H,18,19)/b10-7-
InChIKeyFIMQCJQBCPEESC-YFHOEESVSA-N
XLogP2.96
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-N'-(2,5-dibromophenyl)oxamide
CID 54955294
2-[1-(2,5-dibromoanilino)ethenyl]-3-methylbut-2-enenitrile
CID 138636157
(Z)-N-(2-bromophenyl)-2-cyano-3-hydroxybut-2-enamide
CID 54677686
2-chloro-N-(2,5-dibromophenyl)acetamide
CID 3433301
2-cyano-N-(2,5-dibromophenyl)-2-methylbutanamide
CID 114291248
2-[2-[(2,5-dibromophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61468309
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
(2,5-dibromophenyl)cyanamide
CID 10540383
2-chloro-N-[(2,5-dibromophenyl)carbamoyl]acetamide
CID 61468365
2-bromo-N-(2,5-dibromophenyl)butanamide
CID 62856561
4-chloro-N-(2,5-dibromophenyl)butanamide
CID 63307782

Frequently Asked Questions

What is the IUPAC name of (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid?
The IUPAC name of (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid (CID 54728569) is (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid.
What is the SMILES notation for (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid?
The canonical SMILES for (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid is N#C/C(C(=O)Nc1cc(Br)ccc1Br)=C(/O)CC(=O)O.
What is the InChIKey of (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid?
The InChIKey is FIMQCJQBCPEESC-YFHOEESVSA-N. The full InChI is InChI=1S/C12H8Br2N2O4/c13-6-1-2-8(14)9(3-6)16-12(20)7(5-15)10(17)4-11(18)19/h1-3,17H,4H2,(H,16,20)(H,18,19)/b10-7-.
What are the key properties of (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid?
(Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid has a molecular weight of 404.01 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-cyano-5-(2,5-dibromoanilino)-3-hydroxy-5-oxopent-3-enoic acid is sourced from PubChem (CID 54728569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).