2-carbamoylbenzoate

C8H6NO3- — CID 3373391

IUPAC2-carbamoylbenzoate
SMILESNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/p-1
InChIKeyCYMRPDYINXWJFU-UHFFFAOYSA-M
MW164.14 g/mol
LogP-0.85
Rot. Bonds2

About 2-carbamoylbenzoate

2-carbamoylbenzoate (PubChem CID 3373391) has the molecular formula C8H6NO3- and a molecular weight of 164.14 g/mol. Its IUPAC name is 2-carbamoylbenzoate.

Molecular Properties

Compound Name2-carbamoylbenzoate
PubChem CID3373391
Molecular FormulaC8H6NO3-
Molecular Weight164.14 g/mol
Exact Mass164.04
IUPAC Name2-carbamoylbenzoate
SMILESNC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/p-1
InChIKeyCYMRPDYINXWJFU-UHFFFAOYSA-M
XLogP-0.85
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoylbenzoate?
The IUPAC name of 2-carbamoylbenzoate (CID 3373391) is 2-carbamoylbenzoate.
What is the SMILES notation for 2-carbamoylbenzoate?
The canonical SMILES for 2-carbamoylbenzoate is NC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-carbamoylbenzoate?
The InChIKey is CYMRPDYINXWJFU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-carbamoylbenzoate?
2-carbamoylbenzoate has a molecular weight of 164.14 g/mol, XLogP of -0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylbenzoate is sourced from PubChem (CID 3373391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).