1,2-diaminocyclohexane-1,4-dicarboxylic acid

C8H14N2O4 — CID 54492564

IUPAC1,2-diaminocyclohexane-1,4-dicarboxylic acid
SMILESNC1CC(C(=O)O)CCC1(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c9-5-3-4(6(11)12)1-2-8(5,10)7(13)14/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)
InChIKeyXWTLCRDKJIROJI-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.02
Rot. Bonds2

About 1,2-diaminocyclohexane-1,4-dicarboxylic acid

1,2-diaminocyclohexane-1,4-dicarboxylic acid (PubChem CID 54492564) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 1,2-diaminocyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,2-diaminocyclohexane-1,4-dicarboxylic acid
PubChem CID54492564
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name1,2-diaminocyclohexane-1,4-dicarboxylic acid
SMILESNC1CC(C(=O)O)CCC1(N)C(=O)O
InChIInChI=1S/C8H14N2O4/c9-5-3-4(6(11)12)1-2-8(5,10)7(13)14/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)
InChIKeyXWTLCRDKJIROJI-UHFFFAOYSA-N
XLogP-1.02
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,5S,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 102066259
4-amino-4-hydroxycyclohexane-1-carboxylic acid
CID 123288864
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
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
CID 123838414
trans-(1S,3S)-3-aminocyclopentane-1-carboxylic acid
CID 656716
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride
CID 86775367
1-aminocyclopentane-1,2-dicarboxylic acid;azane
CID 54610731
1-amino-2-(2-tert-butylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588358
1-amino-2-(2-methylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588183
1,2-diethylcyclohexane-1,4-dicarboxylic acid
CID 67649283

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminocyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1,2-diaminocyclohexane-1,4-dicarboxylic acid (CID 54492564) is 1,2-diaminocyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1,2-diaminocyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1,2-diaminocyclohexane-1,4-dicarboxylic acid is NC1CC(C(=O)O)CCC1(N)C(=O)O.
What is the InChIKey of 1,2-diaminocyclohexane-1,4-dicarboxylic acid?
The InChIKey is XWTLCRDKJIROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c9-5-3-4(6(11)12)1-2-8(5,10)7(13)14/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14).
What are the key properties of 1,2-diaminocyclohexane-1,4-dicarboxylic acid?
1,2-diaminocyclohexane-1,4-dicarboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminocyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 54492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).