(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid

C7H12ClNO2 — CID 146230900

IUPAC(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid
SMILESCC(Cl)/C=C(/C(=O)O)N(C)C
InChIInChI=1S/C7H12ClNO2/c1-5(8)4-6(7(10)11)9(2)3/h4-5H,1-3H3,(H,10,11)/b6-4-
InChIKeyOXBVCFRXMUZPLZ-XQRVVYSFSA-N
MW177.63 g/mol
LogP1.14
Rot. Bonds3

About (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid

(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid (PubChem CID 146230900) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid
PubChem CID146230900
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid
SMILESCC(Cl)/C=C(/C(=O)O)N(C)C
InChIInChI=1S/C7H12ClNO2/c1-5(8)4-6(7(10)11)9(2)3/h4-5H,1-3H3,(H,10,11)/b6-4-
InChIKeyOXBVCFRXMUZPLZ-XQRVVYSFSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid?
The IUPAC name of (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid (CID 146230900) is (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid.
What is the SMILES notation for (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid?
The canonical SMILES for (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid is CC(Cl)/C=C(/C(=O)O)N(C)C.
What is the InChIKey of (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid?
The InChIKey is OXBVCFRXMUZPLZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-5(8)4-6(7(10)11)9(2)3/h4-5H,1-3H3,(H,10,11)/b6-4-.
What are the key properties of (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid?
(Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid has a molecular weight of 177.63 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-chloro-2-(dimethylamino)pent-2-enoic acid is sourced from PubChem (CID 146230900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).