(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid

C4H3Cl2NO3 — CID 21450979

IUPAC(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid
SMILESNC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C4H3Cl2NO3/c5-1(3(7)8)2(6)4(9)10/h(H2,7,8)(H,9,10)/b2-1+
InChIKeyJMRUSQFAEVRAFM-OWOJBTEDSA-N
MW183.98 g/mol
LogP0.25
Rot. Bonds2

About (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid

(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid (PubChem CID 21450979) has the molecular formula C4H3Cl2NO3 and a molecular weight of 183.98 g/mol. Its IUPAC name is (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid
PubChem CID21450979
Molecular FormulaC4H3Cl2NO3
Molecular Weight183.98 g/mol
Exact Mass182.95
IUPAC Name(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid
SMILESNC(=O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C4H3Cl2NO3/c5-1(3(7)8)2(6)4(9)10/h(H2,7,8)(H,9,10)/b2-1+
InChIKeyJMRUSQFAEVRAFM-OWOJBTEDSA-N
XLogP0.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.98
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-trichloroprop-2-enoic acid
CID 16742
carbonic acid;oxamic acid
CID 87882042
carbamoyl chloride;carbonochloridic acid
CID 88841427
lithium;hydride;oxamic acid
CID 173115003
2,3-dichlorobut-2-enedioic acid;bis(4-fluoroaniline)
CID 173455202
(E)-2,3-dichloro-4-hydroxybut-2-enoic acid
CID 175402057
(Z)-4-(2-carbamoylhydrazinyl)-2,3-dichlorobut-2-enoic acid
CID 92530778
(Z)-2-chloro-3-(dichloromethyl)but-2-enedioic acid
CID 3034284
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
(Z)-2-chloro-3-phenoxybut-2-enediamide
CID 88704508
(2Z,4Z)-2-chloro-3-hydroxyhexa-2,4-dienedioic acid
CID 126961002
carbamic acid;yttrium
CID 20702274

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid (CID 21450979) is (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid is NC(=O)/C(Cl)=C(\Cl)C(=O)O.
What is the InChIKey of (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid?
The InChIKey is JMRUSQFAEVRAFM-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H3Cl2NO3/c5-1(3(7)8)2(6)4(9)10/h(H2,7,8)(H,9,10)/b2-1+.
What are the key properties of (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid?
(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid has a molecular weight of 183.98 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid is sourced from PubChem (CID 21450979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).