4,5-diaminocyclohexene-1-carboxylic acid

C7H12N2O2 — CID 68903141

IUPAC4,5-diaminocyclohexene-1-carboxylic acid
SMILESNC1CC=C(C(=O)O)CC1N
InChIInChI=1S/C7H12N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1,5-6H,2-3,8-9H2,(H,10,11)
InChIKeyQFOJLFGIJFUZNV-UHFFFAOYSA-N
MW156.18 g/mol
LogP-0.55
Rot. Bonds1

About 4,5-diaminocyclohexene-1-carboxylic acid

4,5-diaminocyclohexene-1-carboxylic acid (PubChem CID 68903141) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,5-diaminocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-diaminocyclohexene-1-carboxylic acid
PubChem CID68903141
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name4,5-diaminocyclohexene-1-carboxylic acid
SMILESNC1CC=C(C(=O)O)CC1N
InChIInChI=1S/C7H12N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1,5-6H,2-3,8-9H2,(H,10,11)
InChIKeyQFOJLFGIJFUZNV-UHFFFAOYSA-N
XLogP-0.55
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diaminocyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-diaminocyclohexene-1-carboxylic acid (CID 68903141) is 4,5-diaminocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-diaminocyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-diaminocyclohexene-1-carboxylic acid is NC1CC=C(C(=O)O)CC1N.
What is the InChIKey of 4,5-diaminocyclohexene-1-carboxylic acid?
The InChIKey is QFOJLFGIJFUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1,5-6H,2-3,8-9H2,(H,10,11).
What are the key properties of 4,5-diaminocyclohexene-1-carboxylic acid?
4,5-diaminocyclohexene-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diaminocyclohexene-1-carboxylic acid is sourced from PubChem (CID 68903141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).