(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid

C7H8ClNO2 — CID 144952578

IUPAC(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid
SMILESC=C/C(N)=C(\C(=C)Cl)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-3-5(9)6(4(2)8)7(10)11/h3H,1-2,9H2,(H,10,11)/b6-5-
InChIKeyGRGZTSUDIIFYHZ-WAYWQWQTSA-N
MW173.60 g/mol
LogP1.22
Rot. Bonds3

About (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid

(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid (PubChem CID 144952578) has the molecular formula C7H8ClNO2 and a molecular weight of 173.60 g/mol. Its IUPAC name is (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid
PubChem CID144952578
Molecular FormulaC7H8ClNO2
Molecular Weight173.60 g/mol
Exact Mass173.02
IUPAC Name(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid
SMILESC=C/C(N)=C(\C(=C)Cl)C(=O)O
InChIInChI=1S/C7H8ClNO2/c1-3-5(9)6(4(2)8)7(10)11/h3H,1-2,9H2,(H,10,11)/b6-5-
InChIKeyGRGZTSUDIIFYHZ-WAYWQWQTSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.60
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-2-chlorohepta-1,3,6-triene-2,3,4-tricarboxylic acid
CID 88609793
ethene-1,1-diol;prop-2-enamide
CID 174658864
2-chloroprop-2-enoic acid;gallane
CID 173230752
4-chloro-3-(1-chloroethenyl)-2-methylpenta-2,4-dienoic acid
CID 174451761
2-chloroprop-2-enoic acid;rutherfordium;yttrium
CID 58856303
carbonochloridic acid;prop-2-enoic acid
CID 159375670
acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
CID 142913066
2-methylprop-2-enamide;prop-2-enoyl chloride
CID 174876854
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
2-aminoprop-2-enamide;prop-2-enoic acid
CID 173105989
prop-2-enoyl chloride
CID 23168843
1,1-dichloroethene;urea
CID 174817007

Frequently Asked Questions

What is the IUPAC name of (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid (CID 144952578) is (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid is C=C/C(N)=C(\C(=C)Cl)C(=O)O.
What is the InChIKey of (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid?
The InChIKey is GRGZTSUDIIFYHZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H8ClNO2/c1-3-5(9)6(4(2)8)7(10)11/h3H,1-2,9H2,(H,10,11)/b6-5-.
What are the key properties of (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid?
(2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid has a molecular weight of 173.60 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-amino-2-(1-chloroethenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 144952578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).