2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid

C9H12N2O2 — CID 54185668

IUPAC2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
SMILESCC(=CN(C)C)C=C(C#N)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-7(6-11(2)3)4-8(5-10)9(12)13/h4,6H,1-3H3,(H,12,13)
InChIKeyPEXIBUIKSZMGBR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.99
Rot. Bonds3

About 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid

2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid (PubChem CID 54185668) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
PubChem CID54185668
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid
SMILESCC(=CN(C)C)C=C(C#N)C(=O)O
InChIInChI=1S/C9H12N2O2/c1-7(6-11(2)3)4-8(5-10)9(12)13/h4,6H,1-3H3,(H,12,13)
InChIKeyPEXIBUIKSZMGBR-UHFFFAOYSA-N
XLogP0.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.99
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-methyl-5-phenylpenta-2,4-dienoic acid
CID 78648562
2-cyano-3-(dimethylamino)-N-methylprop-2-enamide
CID 3467239
methyl (E)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 2732123
methyl (Z)-2-cyano-3-(dimethylamino)prop-2-enoate
CID 6925004
(E)-2-cyano-3-hydroxyprop-2-enoic acid
CID 59895711
(E)-2-cyano-3-(dimethylamino)-N-propan-2-ylprop-2-enamide
CID 2799781
2-(dimethylaminomethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanenitrile
CID 59146508
2-cyanopent-2-enoic acid
CID 53421663
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644
2-acetyl-5-(dimethylamino)penta-2,4-dienenitrile
CID 123475271
2-amino-4-(dimethylamino)buta-1,3-diene-1,1,3-tricarbonitrile
CID 5129187
(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid (CID 54185668) is 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid is CC(=CN(C)C)C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid?
The InChIKey is PEXIBUIKSZMGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(6-11(2)3)4-8(5-10)9(12)13/h4,6H,1-3H3,(H,12,13).
What are the key properties of 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid?
2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid has a molecular weight of 180.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(dimethylamino)-4-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 54185668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).