2-chloroethyl 3-iminobutanoate

C6H10ClNO2 — CID 54147163

IUPAC2-chloroethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCl
InChIInChI=1S/C6H10ClNO2/c1-5(8)4-6(9)10-3-2-7/h8H,2-4H2,1H3/b8-5+
InChIKeyOFEWCPLPUWISAB-VMPITWQZSA-N
MW163.60 g/mol
LogP1.20
Rot. Bonds4

About 2-chloroethyl 3-iminobutanoate

2-chloroethyl 3-iminobutanoate (PubChem CID 54147163) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is 2-chloroethyl 3-iminobutanoate.

Molecular Properties

Compound Name2-chloroethyl 3-iminobutanoate
PubChem CID54147163
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC Name2-chloroethyl 3-iminobutanoate
SMILES[H]/N=C(\C)CC(=O)OCCCl
InChIInChI=1S/C6H10ClNO2/c1-5(8)4-6(9)10-3-2-7/h8H,2-4H2,1H3/b8-5+
InChIKeyOFEWCPLPUWISAB-VMPITWQZSA-N
XLogP1.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
CID 54098147
3-naphthalen-2-yloxypropyl 3-iminobutanoate
CID 54485118
3-chloropropyl 3-oxobutanoate
CID 10511540
2-chloroethyl 2-hydroxyacetate
CID 10034696
3-iminobutyl acetate
CID 163586069
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
2-chloroethyl heptadecanoate
CID 527774
2-iminoheptan-4-one
CID 54339625
2-chloroethyl N-(methylamino)carbamate
CID 55302398
butyl 3-iminoheptanoate
CID 56992014
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
2-(2-chloroethoxy)ethyl propanoate
CID 5092973

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 3-iminobutanoate?
The IUPAC name of 2-chloroethyl 3-iminobutanoate (CID 54147163) is 2-chloroethyl 3-iminobutanoate.
What is the SMILES notation for 2-chloroethyl 3-iminobutanoate?
The canonical SMILES for 2-chloroethyl 3-iminobutanoate is [H]/N=C(\C)CC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl 3-iminobutanoate?
The InChIKey is OFEWCPLPUWISAB-VMPITWQZSA-N. The full InChI is InChI=1S/C6H10ClNO2/c1-5(8)4-6(9)10-3-2-7/h8H,2-4H2,1H3/b8-5+.
What are the key properties of 2-chloroethyl 3-iminobutanoate?
2-chloroethyl 3-iminobutanoate has a molecular weight of 163.60 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 3-iminobutanoate is sourced from PubChem (CID 54147163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).