2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid

C10H11NO8 — CID 154196332

IUPAC2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
SMILESCCC(C#N)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)OC
InChIInChI=1S/C10H11NO8/c1-3-9(4-11,5(12)13)10(6(14)15,7(16)17)8(18)19-2/h3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyNDJDRXYEVRAXGP-UHFFFAOYSA-N
MW273.20 g/mol
LogP-0.68
Rot. Bonds6

About 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid

2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid (PubChem CID 154196332) has the molecular formula C10H11NO8 and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
PubChem CID154196332
Molecular FormulaC10H11NO8
Molecular Weight273.20 g/mol
Exact Mass273.05
IUPAC Name2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid
SMILESCCC(C#N)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)OC
InChIInChI=1S/C10H11NO8/c1-3-9(4-11,5(12)13)10(6(14)15,7(16)17)8(18)19-2/h3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyNDJDRXYEVRAXGP-UHFFFAOYSA-N
XLogP-0.68
TPSA161.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
2-cyano-4-methoxy-2-(2-methoxyethyl)butanoic acid;methyl 2-cyano-4-methoxy-2-(2-methoxyethyl)butanoate
CID 161483435
2-(cyanomethylamino)-2-ethylbutanoic acid
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2-(difluoromethyl)-2-methoxycarbonylbutanoic acid
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(2R)-2-methoxycarbonyl-2-(methoxymethoxy)butanoic acid
CID 131850045
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
2-cyano-2-ethyl-3-oxobutanoic acid
CID 18464143
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid?
The IUPAC name of 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid (CID 154196332) is 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid?
The canonical SMILES for 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid is CCC(C#N)(C(=O)O)C(C(=O)O)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid?
The InChIKey is NDJDRXYEVRAXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO8/c1-3-9(4-11,5(12)13)10(6(14)15,7(16)17)8(18)19-2/h3H2,1-2H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid?
2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid has a molecular weight of 273.20 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methoxycarbonylbutane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 154196332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).