N-(2-chloropropanoyl)carbamate

C4H5ClNO3- — CID 21327383

IUPACN-(2-chloropropanoyl)carbamate
SMILESCC(Cl)C(=O)NC(=O)[O-]
InChIInChI=1S/C4H6ClNO3/c1-2(5)3(7)6-4(8)9/h2H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyTXBOLWLPZFHZQG-UHFFFAOYSA-M
MW150.54 g/mol
LogP-0.93
Rot. Bonds1

About N-(2-chloropropanoyl)carbamate

N-(2-chloropropanoyl)carbamate (PubChem CID 21327383) has the molecular formula C4H5ClNO3- and a molecular weight of 150.54 g/mol. Its IUPAC name is N-(2-chloropropanoyl)carbamate.

Molecular Properties

Compound NameN-(2-chloropropanoyl)carbamate
PubChem CID21327383
Molecular FormulaC4H5ClNO3-
Molecular Weight150.54 g/mol
Exact Mass150.00
IUPAC NameN-(2-chloropropanoyl)carbamate
SMILESCC(Cl)C(=O)NC(=O)[O-]
InChIInChI=1S/C4H6ClNO3/c1-2(5)3(7)6-4(8)9/h2H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyTXBOLWLPZFHZQG-UHFFFAOYSA-M
XLogP-0.93
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.54
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropanoyl)carbamate?
The IUPAC name of N-(2-chloropropanoyl)carbamate (CID 21327383) is N-(2-chloropropanoyl)carbamate.
What is the SMILES notation for N-(2-chloropropanoyl)carbamate?
The canonical SMILES for N-(2-chloropropanoyl)carbamate is CC(Cl)C(=O)NC(=O)[O-].
What is the InChIKey of N-(2-chloropropanoyl)carbamate?
The InChIKey is TXBOLWLPZFHZQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6ClNO3/c1-2(5)3(7)6-4(8)9/h2H,1H3,(H,6,7)(H,8,9)/p-1.
What are the key properties of N-(2-chloropropanoyl)carbamate?
N-(2-chloropropanoyl)carbamate has a molecular weight of 150.54 g/mol, XLogP of -0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropanoyl)carbamate is sourced from PubChem (CID 21327383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).