4-aminocyclohexa-2,4-diene-1-carboxylic acid

C7H9NO2 — CID 23292689

IUPAC4-aminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C7H9NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3-5H,2,8H2,(H,9,10)
InChIKeyKPIGAUGIHGRSAF-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.49
Rot. Bonds1

About 4-aminocyclohexa-2,4-diene-1-carboxylic acid

4-aminocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23292689) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-aminocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-aminocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23292689
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-aminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CCC(C(=O)O)C=C1
InChIInChI=1S/C7H9NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3-5H,2,8H2,(H,9,10)
InChIKeyKPIGAUGIHGRSAF-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

o-Fluoroanthranilic acid
CID 68535560
2-Iodoanthranilic acid
CID 22503897
p-Diaminobenzoic acid
CID 23043415
m-Diaminobenzoic acid
CID 23513416
2-Aminoanthranilic acid
CID 66937788
3-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 70399822
3-Amino-6,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 151110301
2-Amino-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 152935100
5-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67860787
4-Amino-1-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 157889236
4-Amino-1-ethylcyclohexa-2,4-diene-1-carboxylic acid
CID 20394856
4-Amino-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 21153830

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-aminocyclohexa-2,4-diene-1-carboxylic acid (CID 23292689) is 4-aminocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-aminocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-aminocyclohexa-2,4-diene-1-carboxylic acid is NC1=CCC(C(=O)O)C=C1.
What is the InChIKey of 4-aminocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KPIGAUGIHGRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c8-6-3-1-5(2-4-6)7(9)10/h1,3-5H,2,8H2,(H,9,10).
What are the key properties of 4-aminocyclohexa-2,4-diene-1-carboxylic acid?
4-aminocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 139.15 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23292689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).