3-amino-2-chloroprop-2-enal

C3H4ClNO — CID 85247057

IUPAC3-amino-2-chloroprop-2-enal
SMILESNC=C(Cl)C=O
InChIInChI=1S/C3H4ClNO/c4-3(1-5)2-6/h1-2H,5H2
InChIKeyYDXUHJLPRDBHIH-UHFFFAOYSA-N
MW105.52 g/mol
LogP0.22
Rot. Bonds1

About 3-amino-2-chloroprop-2-enal

3-amino-2-chloroprop-2-enal (PubChem CID 85247057) has the molecular formula C3H4ClNO and a molecular weight of 105.52 g/mol. Its IUPAC name is 3-amino-2-chloroprop-2-enal.

Molecular Properties

Compound Name3-amino-2-chloroprop-2-enal
PubChem CID85247057
Molecular FormulaC3H4ClNO
Molecular Weight105.52 g/mol
Exact Mass105.00
IUPAC Name3-amino-2-chloroprop-2-enal
SMILESNC=C(Cl)C=O
InChIInChI=1S/C3H4ClNO/c4-3(1-5)2-6/h1-2H,5H2
InChIKeyYDXUHJLPRDBHIH-UHFFFAOYSA-N
XLogP0.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.52
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloroprop-2-enal?
The IUPAC name of 3-amino-2-chloroprop-2-enal (CID 85247057) is 3-amino-2-chloroprop-2-enal.
What is the SMILES notation for 3-amino-2-chloroprop-2-enal?
The canonical SMILES for 3-amino-2-chloroprop-2-enal is NC=C(Cl)C=O.
What is the InChIKey of 3-amino-2-chloroprop-2-enal?
The InChIKey is YDXUHJLPRDBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClNO/c4-3(1-5)2-6/h1-2H,5H2.
What are the key properties of 3-amino-2-chloroprop-2-enal?
3-amino-2-chloroprop-2-enal has a molecular weight of 105.52 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloroprop-2-enal is sourced from PubChem (CID 85247057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).