1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H9NO4 — CID 19767075

IUPAC1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9NO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,9H2,(H,10,11)(H,12,13)
InChIKeyMSKNUZSVGYXUBM-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.40
Rot. Bonds2

About 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid

1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 19767075) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID19767075
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C8H9NO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,9H2,(H,10,11)(H,12,13)
InChIKeyMSKNUZSVGYXUBM-UHFFFAOYSA-N
XLogP-0.40
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 19767075) is 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid is NC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is MSKNUZSVGYXUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c9-8(7(12)13)4-2-1-3-5(8)6(10)11/h1-5H,9H2,(H,10,11)(H,12,13).
What are the key properties of 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 183.16 g/mol, XLogP of -0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 19767075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).