[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid

C14H10ClNO3 — CID 122572999

IUPAC[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)c2cc(Cl)ccc2NC(=O)O)c([2H])c1[2H]
InChIInChI=1S/C14H10ClNO3/c15-10-6-7-12(16-14(18)19)11(8-10)13(17)9-4-2-1-3-5-9/h1-8,16H,(H,18,19)/i1D,2D,3D,4D,5D
InChIKeyHKMMXCWSSPYCII-RALIUCGRSA-N
MW280.72 g/mol
LogP3.66
Rot. Bonds3

About [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid

[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid (PubChem CID 122572999) has the molecular formula C14H10ClNO3 and a molecular weight of 280.72 g/mol. Its IUPAC name is [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid
PubChem CID122572999
Molecular FormulaC14H10ClNO3
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)c2cc(Cl)ccc2NC(=O)O)c([2H])c1[2H]
InChIInChI=1S/C14H10ClNO3/c15-10-6-7-12(16-14(18)19)11(8-10)13(17)9-4-2-1-3-5-9/h1-8,16H,(H,18,19)/i1D,2D,3D,4D,5D
InChIKeyHKMMXCWSSPYCII-RALIUCGRSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[2-(carboxyamino)-5-chlorobenzoyl]oxycarbonyl-4-chlorophenyl]carbamic acid
CID 142762746
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-[4-chloro-2-(4-fluorobenzoyl)phenyl]-4-fluorobenzamide
CID 67505636
N-(2-benzoyl-4-methylphenyl)-2,5-dichlorobenzamide
CID 23879994
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
3-benzamido-N-(2-benzoyl-4-chlorophenyl)-4-methylbenzamide
CID 17226391
2-amino-N-(2-benzoyl-4-chlorophenyl)-2-fluoroacetamide
CID 23332701
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
CID 100639453
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-iodobenzamide
CID 2295317
N-(2-benzoyl-4-chlorophenyl)-5-bromo-2,3,4-trimethylbenzamide
CID 3500532
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid?
The IUPAC name of [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid (CID 122572999) is [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid is [2H]c1c([2H])c([2H])c(C(=O)c2cc(Cl)ccc2NC(=O)O)c([2H])c1[2H].
What is the InChIKey of [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid?
The InChIKey is HKMMXCWSSPYCII-RALIUCGRSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-10-6-7-12(16-14(18)19)11(8-10)13(17)9-4-2-1-3-5-9/h1-8,16H,(H,18,19)/i1D,2D,3D,4D,5D.
What are the key properties of [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid?
[4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid has a molecular weight of 280.72 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2,3,4,5,6-pentadeuteriobenzoyl)phenyl]carbamic acid is sourced from PubChem (CID 122572999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).