4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol

C13H19NO8 — CID 67913871

IUPAC4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
SMILESNc1ccc(C(=O)O)cc1.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C7H7NO2.C6H12O6/c8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H,8H2,(H,9,10);1-12H
InChIKeyZNZQFKZJVFFWSS-UHFFFAOYSA-N
MW317.29 g/mol
LogP-2.87
Rot. Bonds1

About 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol

4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol (PubChem CID 67913871) has the molecular formula C13H19NO8 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
PubChem CID67913871
Molecular FormulaC13H19NO8
Molecular Weight317.29 g/mol
Exact Mass317.11
IUPAC Name4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
SMILESNc1ccc(C(=O)O)cc1.OC1C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C7H7NO2.C6H12O6/c8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H,8H2,(H,9,10);1-12H
InChIKeyZNZQFKZJVFFWSS-UHFFFAOYSA-N
XLogP-2.87
TPSA184.70 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.29
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol?
The IUPAC name of 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol (CID 67913871) is 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol is Nc1ccc(C(=O)O)cc1.OC1C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol?
The InChIKey is ZNZQFKZJVFFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H12O6/c8-6-3-1-5(2-4-6)7(9)10;7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4H,8H2,(H,9,10);1-12H.
What are the key properties of 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol?
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol has a molecular weight of 317.29 g/mol, XLogP of -2.87, 1 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 67913871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).