methyl N-(3-chloropropanoyl)carbamate

C5H8ClNO3 — CID 131133799

IUPACmethyl N-(3-chloropropanoyl)carbamate
SMILESCOC(=O)NC(=O)CCCl
InChIInChI=1S/C5H8ClNO3/c1-10-5(9)7-4(8)2-3-6/h2-3H2,1H3,(H,7,8,9)
InChIKeyIXVPISBIIHJJDS-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.50
Rot. Bonds2

About methyl N-(3-chloropropanoyl)carbamate

methyl N-(3-chloropropanoyl)carbamate (PubChem CID 131133799) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is methyl N-(3-chloropropanoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-chloropropanoyl)carbamate
PubChem CID131133799
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Namemethyl N-(3-chloropropanoyl)carbamate
SMILESCOC(=O)NC(=O)CCCl
InChIInChI=1S/C5H8ClNO3/c1-10-5(9)7-4(8)2-3-6/h2-3H2,1H3,(H,7,8,9)
InChIKeyIXVPISBIIHJJDS-UHFFFAOYSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-3-chloropropionamide
CID 12837854
t-Butyl beta-chloropropionylcarbamate
CID 14221823
3-Chloropropanoylcarbamic acid
CID 54386583
methyl N-propanoylcarbamate
CID 54482156
ethyl N-(3-chloropropanoyl)carbamate
CID 88753182
methyl N-[(2S)-2-chloropropanoyl]carbamate
CID 7130834
methyl N-[(2R)-2-chloropropanoyl]carbamate
CID 7130835
Methyl (2-chloropropanoyl)carbamate
CID 16226730
N-(2-chloropropanoyl)carbamate
CID 21327383
3-chloro-N-propanoylpropanamide
CID 55303391
Ethyl (2-chloropropanoyl)carbamate
CID 129920893
2-chloroethyl N-propanoylcarbamate
CID 129921504

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chloropropanoyl)carbamate?
The IUPAC name of methyl N-(3-chloropropanoyl)carbamate (CID 131133799) is methyl N-(3-chloropropanoyl)carbamate.
What is the SMILES notation for methyl N-(3-chloropropanoyl)carbamate?
The canonical SMILES for methyl N-(3-chloropropanoyl)carbamate is COC(=O)NC(=O)CCCl.
What is the InChIKey of methyl N-(3-chloropropanoyl)carbamate?
The InChIKey is IXVPISBIIHJJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-10-5(9)7-4(8)2-3-6/h2-3H2,1H3,(H,7,8,9).
What are the key properties of methyl N-(3-chloropropanoyl)carbamate?
methyl N-(3-chloropropanoyl)carbamate has a molecular weight of 165.58 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chloropropanoyl)carbamate is sourced from PubChem (CID 131133799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).