2-amino-5-chlorohexa-2,4-dienedioic acid

C6H6ClNO4 — CID 25203528

IUPAC2-amino-5-chlorohexa-2,4-dienedioic acid
SMILESNC(=CC=C(Cl)C(=O)O)C(=O)O
InChIInChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)
InChIKeyKNAXVHYDFDBJMN-UHFFFAOYSA-N
MW191.57 g/mol
LogP0.12
Rot. Bonds3

About 2-amino-5-chlorohexa-2,4-dienedioic acid

2-amino-5-chlorohexa-2,4-dienedioic acid (PubChem CID 25203528) has the molecular formula C6H6ClNO4 and a molecular weight of 191.57 g/mol. Its IUPAC name is 2-amino-5-chlorohexa-2,4-dienedioic acid.

Molecular Properties

Compound Name2-amino-5-chlorohexa-2,4-dienedioic acid
PubChem CID25203528
Molecular FormulaC6H6ClNO4
Molecular Weight191.57 g/mol
Exact Mass191.00
IUPAC Name2-amino-5-chlorohexa-2,4-dienedioic acid
SMILESNC(=CC=C(Cl)C(=O)O)C(=O)O
InChIInChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)
InChIKeyKNAXVHYDFDBJMN-UHFFFAOYSA-N
XLogP0.12
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.57
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[(Z)-3-amino-3-carboxyprop-2-enylidene]azanium
CID 168910812
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
2-amino-4-ethyliminobut-2-enoic acid
CID 173228167
(E)-2-chloro-3-hydroxyprop-2-enoic acid
CID 55302917
(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
CID 88673838
2,3-dichloroprop-2-enoic acid;hydrochloride
CID 173046582
carbamoyl chloride;carbonochloridic acid
CID 88841427
carbonic acid;oxamic acid
CID 87882042
(E)-2-amino-4-oxopent-2-enoic acid
CID 45085327
(Z)-2,4,4-trichlorobut-2-enoic acid
CID 18362144
2,3-dichloroprop-2-enoic acid;ethane-1,2-diol
CID 173459791

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorohexa-2,4-dienedioic acid?
The IUPAC name of 2-amino-5-chlorohexa-2,4-dienedioic acid (CID 25203528) is 2-amino-5-chlorohexa-2,4-dienedioic acid.
What is the SMILES notation for 2-amino-5-chlorohexa-2,4-dienedioic acid?
The canonical SMILES for 2-amino-5-chlorohexa-2,4-dienedioic acid is NC(=CC=C(Cl)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-5-chlorohexa-2,4-dienedioic acid?
The InChIKey is KNAXVHYDFDBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-5-chlorohexa-2,4-dienedioic acid?
2-amino-5-chlorohexa-2,4-dienedioic acid has a molecular weight of 191.57 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chlorohexa-2,4-dienedioic acid is sourced from PubChem (CID 25203528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).