carbamic acid;3-(2-chlorophenyl)hexan-2-one

C13H18ClNO3 — CID 145375044

IUPACcarbamic acid;3-(2-chlorophenyl)hexan-2-one
SMILESCCCC(C(C)=O)c1ccccc1Cl.NC(=O)O
InChIInChI=1S/C12H15ClO.CH3NO2/c1-3-6-10(9(2)14)11-7-4-5-8-12(11)13;2-1(3)4/h4-5,7-8,10H,3,6H2,1-2H3;2H2,(H,3,4)
InChIKeyPBPHWTJZTPVQNH-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.44
Rot. Bonds4

About carbamic acid;3-(2-chlorophenyl)hexan-2-one

carbamic acid;3-(2-chlorophenyl)hexan-2-one (PubChem CID 145375044) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is carbamic acid;3-(2-chlorophenyl)hexan-2-one.

Molecular Properties

Compound Namecarbamic acid;3-(2-chlorophenyl)hexan-2-one
PubChem CID145375044
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namecarbamic acid;3-(2-chlorophenyl)hexan-2-one
SMILESCCCC(C(C)=O)c1ccccc1Cl.NC(=O)O
InChIInChI=1S/C12H15ClO.CH3NO2/c1-3-6-10(9(2)14)11-7-4-5-8-12(11)13;2-1(3)4/h4-5,7-8,10H,3,6H2,1-2H3;2H2,(H,3,4)
InChIKeyPBPHWTJZTPVQNH-UHFFFAOYSA-N
XLogP3.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
2-(2-chlorophenyl)butanoate
CID 22456439
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167
4-amino-2-(2-chlorophenyl)-N,N-diethylbutanamide
CID 112517449
1-(2-chlorophenyl)-1-fluoropropan-2-one
CID 105442385
1-chloro-2-(1-chlorobutyl)benzene
CID 18417584
(1R,2R)-1-(2-chlorophenyl)pentane-1,2-diol
CID 137375646
4-(2-chlorophenyl)-5-(ethylamino)-5-oxopentanoic acid
CID 112517517
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpentanamide
CID 54870533

Frequently Asked Questions

What is the IUPAC name of carbamic acid;3-(2-chlorophenyl)hexan-2-one?
The IUPAC name of carbamic acid;3-(2-chlorophenyl)hexan-2-one (CID 145375044) is carbamic acid;3-(2-chlorophenyl)hexan-2-one.
What is the SMILES notation for carbamic acid;3-(2-chlorophenyl)hexan-2-one?
The canonical SMILES for carbamic acid;3-(2-chlorophenyl)hexan-2-one is CCCC(C(C)=O)c1ccccc1Cl.NC(=O)O.
What is the InChIKey of carbamic acid;3-(2-chlorophenyl)hexan-2-one?
The InChIKey is PBPHWTJZTPVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO.CH3NO2/c1-3-6-10(9(2)14)11-7-4-5-8-12(11)13;2-1(3)4/h4-5,7-8,10H,3,6H2,1-2H3;2H2,(H,3,4).
What are the key properties of carbamic acid;3-(2-chlorophenyl)hexan-2-one?
carbamic acid;3-(2-chlorophenyl)hexan-2-one has a molecular weight of 271.74 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;3-(2-chlorophenyl)hexan-2-one is sourced from PubChem (CID 145375044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).