(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid

C5H7ClN2O2 — CID 142397783

IUPAC(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid
SMILESN/C=C(\C=C(/N)Cl)C(=O)O
InChIInChI=1S/C5H7ClN2O2/c6-4(8)1-3(2-7)5(9)10/h1-2H,7-8H2,(H,9,10)/b3-2+,4-1-
InChIKeyGJRDVCGVYKZNLO-NAOWAUKJSA-N
MW162.58 g/mol
LogP-0.05
Rot. Bonds2

About (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid

(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid (PubChem CID 142397783) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid.

Molecular Properties

Compound Name(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid
PubChem CID142397783
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Name(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid
SMILESN/C=C(\C=C(/N)Cl)C(=O)O
InChIInChI=1S/C5H7ClN2O2/c6-4(8)1-3(2-7)5(9)10/h1-2H,7-8H2,(H,9,10)/b3-2+,4-1-
InChIKeyGJRDVCGVYKZNLO-NAOWAUKJSA-N
XLogP-0.05
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethylidene)-4,4-difluorobut-3-enoic acid
CID 151664224
(2E,3Z)-2-(aminomethylidene)-5-chlorohexa-3,5-dienoic acid
CID 88583543
(E)-3-amino-3-chloroprop-2-enamide
CID 88583190
carbamoyl chloride;carbonochloridic acid
CID 88841427
(E)-3-amino-2-[N'-(1-chloroethenyl)carbamimidoyl]prop-2-enoic acid
CID 173483305
(E)-4-amino-2,3-dichloro-4-oxobut-2-enoic acid
CID 21450979
(Z)-3-amino-2-sulfanylprop-2-enoic acid
CID 118588031
2-amino-5-chlorohexa-2,4-dienedioic acid
CID 25203528
(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
(2E,4E)-5-carbonochloridoyl-2-ethenylhepta-2,4,6-trienoic acid
CID 170252954
carbonic acid;oxamic acid
CID 87882042
formamide;urea
CID 19591694

Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid?
The IUPAC name of (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid (CID 142397783) is (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid.
What is the SMILES notation for (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid?
The canonical SMILES for (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid is N/C=C(\C=C(/N)Cl)C(=O)O.
What is the InChIKey of (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid?
The InChIKey is GJRDVCGVYKZNLO-NAOWAUKJSA-N. The full InChI is InChI=1S/C5H7ClN2O2/c6-4(8)1-3(2-7)5(9)10/h1-2H,7-8H2,(H,9,10)/b3-2+,4-1-.
What are the key properties of (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid?
(E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid has a molecular weight of 162.58 g/mol, XLogP of -0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-amino-2-(aminomethylidene)-4-chlorobut-3-enoic acid is sourced from PubChem (CID 142397783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).