3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid

C7H9NO3 — CID 23190822

IUPAC3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid
SMILESNC1(O)C=CCC(C(=O)O)=C1
InChIInChI=1S/C7H9NO3/c8-7(11)3-1-2-5(4-7)6(9)10/h1,3-4,11H,2,8H2,(H,9,10)
InChIKeyORUMFYRXVKVSHM-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds1

About 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid

3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 23190822) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid
PubChem CID23190822
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid
SMILESNC1(O)C=CCC(C(=O)O)=C1
InChIInChI=1S/C7H9NO3/c8-7(11)3-1-2-5(4-7)6(9)10/h1,3-4,11H,2,8H2,(H,9,10)
InChIKeyORUMFYRXVKVSHM-UHFFFAOYSA-N
XLogP-0.40
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid (CID 23190822) is 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid is NC1(O)C=CCC(C(=O)O)=C1.
What is the InChIKey of 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is ORUMFYRXVKVSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c8-7(11)3-1-2-5(4-7)6(9)10/h1,3-4,11H,2,8H2,(H,9,10).
What are the key properties of 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid?
3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-hydroxycyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 23190822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).