2-carbamoylbenzoic acid;methyl 2-cyanobenzoate

C17H14N2O5 — CID 157481370

IUPAC2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
SMILESCOC(=O)c1ccccc1C#N.NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H7NO2.C8H7NO3/c1-12-9(11)8-5-3-2-4-7(8)6-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-5H,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyBWEWNDLFVTWXFA-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.83
Rot. Bonds3

About 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate

2-carbamoylbenzoic acid;methyl 2-cyanobenzoate (PubChem CID 157481370) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate.

Molecular Properties

Compound Name2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
PubChem CID157481370
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
SMILESCOC(=O)c1ccccc1C#N.NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C9H7NO2.C8H7NO3/c1-12-9(11)8-5-3-2-4-7(8)6-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-5H,1H3;1-4H,(H2,9,10)(H,11,12)
InChIKeyBWEWNDLFVTWXFA-UHFFFAOYSA-N
XLogP1.83
TPSA130.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
methyl 3-cyano-2-fluorobenzoate
CID 91882344
2-(1-amino-2,2-dicyanoethenyl)benzoic acid
CID 162401545
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
butyl 2-cyanobenzoate
CID 67812258
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
benzene-1,2-diamine;2-carbamoylbenzoic acid
CID 175046115
methyl 3-cyano-2-propan-2-yloxybenzoate
CID 134655755
[2-(dimethylamino)-2-oxoethyl] 2-cyanobenzoate
CID 177386647
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812

Frequently Asked Questions

What is the IUPAC name of 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate?
The IUPAC name of 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate (CID 157481370) is 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate.
What is the SMILES notation for 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate?
The canonical SMILES for 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate is COC(=O)c1ccccc1C#N.NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate?
The InChIKey is BWEWNDLFVTWXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C8H7NO3/c1-12-9(11)8-5-3-2-4-7(8)6-10;9-7(10)5-3-1-2-4-6(5)8(11)12/h2-5H,1H3;1-4H,(H2,9,10)(H,11,12).
What are the key properties of 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate?
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate has a molecular weight of 326.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylbenzoic acid;methyl 2-cyanobenzoate is sourced from PubChem (CID 157481370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).