2-aminocyclohexa-1,3-diene-1-carboxylic acid

C7H9NO2 — CID 55285547

IUPAC2-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)CCC=C1
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4H,1,3,8H2,(H,9,10)
InChIKeyYFCHNLPCXZOHSN-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.63
Rot. Bonds1

About 2-aminocyclohexa-1,3-diene-1-carboxylic acid

2-aminocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 55285547) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-aminocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-aminocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID55285547
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)CCC=C1
InChIInChI=1S/C7H9NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4H,1,3,8H2,(H,9,10)
InChIKeyYFCHNLPCXZOHSN-UHFFFAOYSA-N
XLogP0.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-aminocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-aminocyclohexa-1,3-diene-1-carboxylic acid (CID 55285547) is 2-aminocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-aminocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-aminocyclohexa-1,3-diene-1-carboxylic acid is NC1=C(C(=O)O)CCC=C1.
What is the InChIKey of 2-aminocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is YFCHNLPCXZOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-6-4-2-1-3-5(6)7(9)10/h2,4H,1,3,8H2,(H,9,10).
What are the key properties of 2-aminocyclohexa-1,3-diene-1-carboxylic acid?
2-aminocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 55285547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).