4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid

C14H13NO12 — CID 151956486

IUPAC4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid
SMILESN#CCC1CCC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C14H13NO12/c15-4-2-5-1-3-12(6(16)17,7(18)19)14(10(24)25,11(26)27)13(5,8(20)21)9(22)23/h5H,1-3H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyTXTAOBTXDYWBAJ-UHFFFAOYSA-N
MW387.25 g/mol
LogP-1.22
Rot. Bonds7

About 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid

4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid (PubChem CID 151956486) has the molecular formula C14H13NO12 and a molecular weight of 387.25 g/mol. Its IUPAC name is 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid
PubChem CID151956486
Molecular FormulaC14H13NO12
Molecular Weight387.25 g/mol
Exact Mass387.04
IUPAC Name4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid
SMILESN#CCC1CCC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C14H13NO12/c15-4-2-5-1-3-12(6(16)17,7(18)19)14(10(24)25,11(26)27)13(5,8(20)21)9(22)23/h5H,1-3H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyTXTAOBTXDYWBAJ-UHFFFAOYSA-N
XLogP-1.22
TPSA247.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyanomethyl)cyclohexyl]acetic acid
CID 10749914
2-[(1R,3R)-2,2,3-trimethylcyclopentyl]acetonitrile
CID 45098299
2-(cyanomethyl)-5-methylpyrrolidine-1-carboxylic acid
CID 67417759
1-cyanocyclopropane-1-carboxylic acid;hydrochloride
CID 67848921
2-[(3aR,4R,6aS)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985590
2-[(3aR,4S,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydrocyclopenta[b]furan-4-yl]acetonitrile
CID 99985578
1-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 61184362
2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid
CID 174970169
2-[(1S)-2,2-dimethyl-3-oxocyclopentyl]acetonitrile
CID 11030006
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
cis-(1S,2R)-1-amino-2-(hydroxymethyl)cyclobutane-1-carboxylic acid
CID 11804894
cis-(1R,2S)-1-amino-2-(hydroxymethyl)cyclobutane-1-carboxylic acid
CID 11062512

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid?
The IUPAC name of 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid (CID 151956486) is 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid?
The canonical SMILES for 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid is N#CCC1CCC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1(C(=O)O)C(=O)O.
What is the InChIKey of 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid?
The InChIKey is TXTAOBTXDYWBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO12/c15-4-2-5-1-3-12(6(16)17,7(18)19)14(10(24)25,11(26)27)13(5,8(20)21)9(22)23/h5H,1-3H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid?
4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid has a molecular weight of 387.25 g/mol, XLogP of -1.22, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)cyclohexane-1,1,2,2,3,3-hexacarboxylic acid is sourced from PubChem (CID 151956486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).