N-butyl-N-formylcarbamoyl chloride

C6H10ClNO2 — CID 54486815

IUPACN-butyl-N-formylcarbamoyl chloride
SMILESCCCCN(C=O)C(=O)Cl
InChIInChI=1S/C6H10ClNO2/c1-2-3-4-8(5-9)6(7)10/h5H,2-4H2,1H3
InChIKeyXSWXAQNHWUBORP-UHFFFAOYSA-N
MW163.60 g/mol
LogP1.60
Rot. Bonds4

About N-butyl-N-formylcarbamoyl chloride

N-butyl-N-formylcarbamoyl chloride (PubChem CID 54486815) has the molecular formula C6H10ClNO2 and a molecular weight of 163.60 g/mol. Its IUPAC name is N-butyl-N-formylcarbamoyl chloride.

Molecular Properties

Compound NameN-butyl-N-formylcarbamoyl chloride
PubChem CID54486815
Molecular FormulaC6H10ClNO2
Molecular Weight163.60 g/mol
Exact Mass163.04
IUPAC NameN-butyl-N-formylcarbamoyl chloride
SMILESCCCCN(C=O)C(=O)Cl
InChIInChI=1S/C6H10ClNO2/c1-2-3-4-8(5-9)6(7)10/h5H,2-4H2,1H3
InChIKeyXSWXAQNHWUBORP-UHFFFAOYSA-N
XLogP1.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.60
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-butyl-N-formylcarbamoyl chloride?
The IUPAC name of N-butyl-N-formylcarbamoyl chloride (CID 54486815) is N-butyl-N-formylcarbamoyl chloride.
What is the SMILES notation for N-butyl-N-formylcarbamoyl chloride?
The canonical SMILES for N-butyl-N-formylcarbamoyl chloride is CCCCN(C=O)C(=O)Cl.
What is the InChIKey of N-butyl-N-formylcarbamoyl chloride?
The InChIKey is XSWXAQNHWUBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO2/c1-2-3-4-8(5-9)6(7)10/h5H,2-4H2,1H3.
What are the key properties of N-butyl-N-formylcarbamoyl chloride?
N-butyl-N-formylcarbamoyl chloride has a molecular weight of 163.60 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-formylcarbamoyl chloride is sourced from PubChem (CID 54486815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).