2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid

C12H10N2O5 — CID 168523826

IUPAC2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(C(=O)O)c1
InChIInChI=1S/C12H10N2O5/c1-19-12(18)7-2-3-9(8(6-7)11(16)17)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZXVAYMZHAIYAX-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.02
Rot. Bonds4

About 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid

2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid (PubChem CID 168523826) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
PubChem CID168523826
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Name2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(C(=O)O)c1
InChIInChI=1S/C12H10N2O5/c1-19-12(18)7-2-3-9(8(6-7)11(16)17)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyYZXVAYMZHAIYAX-UHFFFAOYSA-N
XLogP1.02
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
4-[(2-cyanoacetyl)amino]-3-fluorobenzoic acid
CID 168520110
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
ethane;4-methoxycarbonylphthalic acid
CID 143938031
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
prop-2-enyl 4-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 168521522
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid?
The IUPAC name of 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid (CID 168523826) is 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid is COC(=O)c1ccc(NC(=O)CC#N)c(C(=O)O)c1.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid?
The InChIKey is YZXVAYMZHAIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-19-12(18)7-2-3-9(8(6-7)11(16)17)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid?
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid has a molecular weight of 262.22 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid is sourced from PubChem (CID 168523826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).