6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid

C7H10N2O2 — CID 66937788

IUPAC6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC=CC1C(=O)O
InChIInChI=1S/C7H10N2O2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,8-9H2,(H,10,11)
InChIKeyWKAWXANDLPROPQ-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.57
Rot. Bonds1

About 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid

6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66937788) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66937788
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC=CC1C(=O)O
InChIInChI=1S/C7H10N2O2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,8-9H2,(H,10,11)
InChIKeyWKAWXANDLPROPQ-UHFFFAOYSA-N
XLogP-0.57
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

o-Fluoroanthranilic acid
CID 68535560
2-Iodoanthranilic acid
CID 22503897
o-Ureidoanthranilic acid
CID 129790483
6-Amino-3,4,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 70422621
6-Amino-6-(fluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70555495
6-Amino-3-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 89750451
6-Amino-3,5,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 122623111
2-Azidoanthranilic acid
CID 129882356
6-Amino-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 19614020
6-Amino-3,6-dichlorocyclohexa-2,4-diene-1-carboxylic acid
CID 21430051
6-Amino-6-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 21895750
1-Aminocyclohexa-2,4-diene-1-carboxylic acid
CID 22179098

Frequently Asked Questions

What is the IUPAC name of 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid (CID 66937788) is 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid is NC1(N)C=CC=CC1C(=O)O.
What is the InChIKey of 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WKAWXANDLPROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,8-9H2,(H,10,11).
What are the key properties of 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid?
6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of -0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diaminocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66937788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).