(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid

C12H16N2O3 — CID 19878112

IUPAC(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCC#N)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2)7-8(12)10(15)14-9(11(16)17)5-3-4-6-13/h5,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)/b9-5+
InChIKeyQKIHSWLOUUIWCV-WEVVVXLNSA-N
MW236.27 g/mol
LogP1.42
Rot. Bonds5

About (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid

(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid (PubChem CID 19878112) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
PubChem CID19878112
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid
SMILESCC1(C)CC1C(=O)N/C(=C/CCC#N)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2)7-8(12)10(15)14-9(11(16)17)5-3-4-6-13/h5,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)/b9-5+
InChIKeyQKIHSWLOUUIWCV-WEVVVXLNSA-N
XLogP1.42
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid?
The IUPAC name of (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid (CID 19878112) is (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid.
What is the SMILES notation for (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid?
The canonical SMILES for (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid is CC1(C)CC1C(=O)N/C(=C/CCC#N)C(=O)O.
What is the InChIKey of (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid?
The InChIKey is QKIHSWLOUUIWCV-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2)7-8(12)10(15)14-9(11(16)17)5-3-4-6-13/h5,8H,3-4,7H2,1-2H3,(H,14,15)(H,16,17)/b9-5+.
What are the key properties of (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid?
(E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-cyano-2-[(2,2-dimethylcyclopropanecarbonyl)amino]pent-2-enoic acid is sourced from PubChem (CID 19878112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).