(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid

C13H14N2O2 — CID 2512427

IUPAC(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(/C#N)C(=O)O)c(C)n1C1CC1
InChIInChI=1S/C13H14N2O2/c1-8-5-10(6-11(7-14)13(16)17)9(2)15(8)12-3-4-12/h5-6,12H,3-4H2,1-2H3,(H,16,17)/b11-6-
InChIKeyMTDDKQZLYRCIHS-WDZFZDKYSA-N
MW230.27 g/mol
LogP2.43
Rot. Bonds3

About (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid

(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid (PubChem CID 2512427) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
PubChem CID2512427
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
SMILESCc1cc(/C=C(/C#N)C(=O)O)c(C)n1C1CC1
InChIInChI=1S/C13H14N2O2/c1-8-5-10(6-11(7-14)13(16)17)9(2)15(8)12-3-4-12/h5-6,12H,3-4H2,1-2H3,(H,16,17)/b11-6-
InChIKeyMTDDKQZLYRCIHS-WDZFZDKYSA-N
XLogP2.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.43
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'}

Analyze (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-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

2-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile
CID 2321550
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
CID 24672024
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24675883
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712735
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
CID 47023347
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
(E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 24671970

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid (CID 2512427) is (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid is Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1C1CC1.
What is the InChIKey of (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
The InChIKey is MTDDKQZLYRCIHS-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-5-10(6-11(7-14)13(16)17)9(2)15(8)12-3-4-12/h5-6,12H,3-4H2,1-2H3,(H,16,17)/b11-6-.
What are the key properties of (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid?
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2512427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).