N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride

C12H14ClNO — CID 173430500

IUPACN-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride
SMILESCC=CN(C(=O)Cl)c1c(C)cccc1C
InChIInChI=1S/C12H14ClNO/c1-4-8-14(12(13)15)11-9(2)6-5-7-10(11)3/h4-8H,1-3H3
InChIKeyLSBMZUURTHHOFY-UHFFFAOYSA-N
MW223.70 g/mol
LogP4.00
Rot. Bonds2

About N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride

N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride (PubChem CID 173430500) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride
PubChem CID173430500
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride
SMILESCC=CN(C(=O)Cl)c1c(C)cccc1C
InChIInChI=1S/C12H14ClNO/c1-4-8-14(12(13)15)11-9(2)6-5-7-10(11)3/h4-8H,1-3H3
InChIKeyLSBMZUURTHHOFY-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 54.00
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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Related Compounds

N-(2-fluoro-3-methylphenyl)-N-[(Z)-prop-1-enyl]acetamide
CID 177320740
N-(2,6-dimethylphenyl)-N-(hydrazinecarbonyl)formamide
CID 135563827
N-phenyl-N-prop-1-enylprop-2-enamide
CID 175394581
N,N-dihydroxy-2,6-dimethylaniline
CID 89145253
N-(2-methylphenyl)-N-phenylcarbamoyl chloride
CID 54268950
N-(2,6-dimethylphenyl)-N-propan-2-ylcarbamate
CID 57352336
N-(2,6-dimethylphenyl)-2-hydroxy-N-methylacetamide
CID 70578533
2-methyl-N,N-bis[(E)-prop-1-enyl]aniline
CID 142925753
1-(benzylideneamino)-1-(2,6-dimethylphenyl)urea
CID 90284868
1-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
N-(1-adamantyl)-N-(2,6-dimethylphenyl)formamide
CID 89421114
N-(2,6-dimethylphenyl)-2-methoxy-N-[2-(methoxyamino)prop-1-enyl]acetamide
CID 56628213

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride?
The IUPAC name of N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride (CID 173430500) is N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride is CC=CN(C(=O)Cl)c1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride?
The InChIKey is LSBMZUURTHHOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-4-8-14(12(13)15)11-9(2)6-5-7-10(11)3/h4-8H,1-3H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride?
N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride has a molecular weight of 223.70 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-prop-1-enylcarbamoyl chloride is sourced from PubChem (CID 173430500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).