N-butan-2-yl-N-methylcarbamoyl chloride

C6H12ClNO — CID 19070645

IUPACN-butan-2-yl-N-methylcarbamoyl chloride
SMILESCCC(C)N(C)C(=O)Cl
InChIInChI=1S/C6H12ClNO/c1-4-5(2)8(3)6(7)9/h5H,4H2,1-3H3
InChIKeyJNTYVUOGWXOOAQ-UHFFFAOYSA-N
MW149.62 g/mol
LogP2.08
Rot. Bonds2

About N-butan-2-yl-N-methylcarbamoyl chloride

N-butan-2-yl-N-methylcarbamoyl chloride (PubChem CID 19070645) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is N-butan-2-yl-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-butan-2-yl-N-methylcarbamoyl chloride
PubChem CID19070645
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC NameN-butan-2-yl-N-methylcarbamoyl chloride
SMILESCCC(C)N(C)C(=O)Cl
InChIInChI=1S/C6H12ClNO/c1-4-5(2)8(3)6(7)9/h5H,4H2,1-3H3
InChIKeyJNTYVUOGWXOOAQ-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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-butan-2-yl-N-methylcarbamoyl chloride?
The IUPAC name of N-butan-2-yl-N-methylcarbamoyl chloride (CID 19070645) is N-butan-2-yl-N-methylcarbamoyl chloride.
What is the SMILES notation for N-butan-2-yl-N-methylcarbamoyl chloride?
The canonical SMILES for N-butan-2-yl-N-methylcarbamoyl chloride is CCC(C)N(C)C(=O)Cl.
What is the InChIKey of N-butan-2-yl-N-methylcarbamoyl chloride?
The InChIKey is JNTYVUOGWXOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-4-5(2)8(3)6(7)9/h5H,4H2,1-3H3.
What are the key properties of N-butan-2-yl-N-methylcarbamoyl chloride?
N-butan-2-yl-N-methylcarbamoyl chloride has a molecular weight of 149.62 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-methylcarbamoyl chloride is sourced from PubChem (CID 19070645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).