2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid

C8H7NO3 — CID 76974611

IUPAC2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/i1D,2D,3D,4D
InChIKeyCYMRPDYINXWJFU-RHQRLBAQSA-N
MW169.17 g/mol
LogP0.48
Rot. Bonds2

About 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid

2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid (PubChem CID 76974611) has the molecular formula C8H7NO3 and a molecular weight of 169.17 g/mol. Its IUPAC name is 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
PubChem CID76974611
Molecular FormulaC8H7NO3
Molecular Weight169.17 g/mol
Exact Mass169.07
IUPAC Name2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/i1D,2D,3D,4D
InChIKeyCYMRPDYINXWJFU-RHQRLBAQSA-N
XLogP0.48
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
CID 46894775
2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 76973651
2-bromo-3,4,5,6-tetradeuteriobenzamide
CID 11195051
2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide
CID 169444126
3-amino-4,5,6-trideuteriophthalic acid
CID 90276708
2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
CID 169444236
2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
CID 169438174
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
2,3,4,5-tetradeuterio-6-(3-methylpentan-2-yloxycarbonyl)benzoic acid
CID 169444323
2-acetyl-5-carbamoylterephthalic acid
CID 123957028
3-carbamoyl-2-fluorobenzoic acid
CID 91004020
benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid (CID 76974611) is 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c([2H])c(C(=O)O)c(C(N)=O)c1[2H].
What is the InChIKey of 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is CYMRPDYINXWJFU-RHQRLBAQSA-N. The full InChI is InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/i1D,2D,3D,4D.
What are the key properties of 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid?
2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 169.17 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 76974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).