N-(1-chloropropyl)carbamoyl chloride

C4H7Cl2NO — CID 12573470

IUPACN-(1-chloropropyl)carbamoyl chloride
SMILESCCC(Cl)NC(=O)Cl
InChIInChI=1S/C4H7Cl2NO/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H,7,8)
InChIKeyAEEJAOZHIILSST-UHFFFAOYSA-N
MW156.01 g/mol
LogP1.91
Rot. Bonds2

About N-(1-chloropropyl)carbamoyl chloride

N-(1-chloropropyl)carbamoyl chloride (PubChem CID 12573470) has the molecular formula C4H7Cl2NO and a molecular weight of 156.01 g/mol. Its IUPAC name is N-(1-chloropropyl)carbamoyl chloride.

Molecular Properties

Compound NameN-(1-chloropropyl)carbamoyl chloride
PubChem CID12573470
Molecular FormulaC4H7Cl2NO
Molecular Weight156.01 g/mol
Exact Mass154.99
IUPAC NameN-(1-chloropropyl)carbamoyl chloride
SMILESCCC(Cl)NC(=O)Cl
InChIInChI=1S/C4H7Cl2NO/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H,7,8)
InChIKeyAEEJAOZHIILSST-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.01
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropyl)carbamoyl chloride?
The IUPAC name of N-(1-chloropropyl)carbamoyl chloride (CID 12573470) is N-(1-chloropropyl)carbamoyl chloride.
What is the SMILES notation for N-(1-chloropropyl)carbamoyl chloride?
The canonical SMILES for N-(1-chloropropyl)carbamoyl chloride is CCC(Cl)NC(=O)Cl.
What is the InChIKey of N-(1-chloropropyl)carbamoyl chloride?
The InChIKey is AEEJAOZHIILSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2NO/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H,7,8).
What are the key properties of N-(1-chloropropyl)carbamoyl chloride?
N-(1-chloropropyl)carbamoyl chloride has a molecular weight of 156.01 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropyl)carbamoyl chloride is sourced from PubChem (CID 12573470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).