[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol

C8H13NO4 — CID 141232826

IUPAC[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol
SMILESNC1C=CC=CC1(C(O)O)C(O)O
InChIInChI=1S/C8H13NO4/c9-5-3-1-2-4-8(5,6(10)11)7(12)13/h1-7,10-13H,9H2
InChIKeyBWURYZACUCQGMS-UHFFFAOYSA-N
MW187.20 g/mol
LogP-1.95
Rot. Bonds2

About [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol

[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol (PubChem CID 141232826) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol.

Molecular Properties

Compound Name[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol
PubChem CID141232826
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Name[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol
SMILESNC1C=CC=CC1(C(O)O)C(O)O
InChIInChI=1S/C8H13NO4/c9-5-3-1-2-4-8(5,6(10)11)7(12)13/h1-7,10-13H,9H2
InChIKeyBWURYZACUCQGMS-UHFFFAOYSA-N
XLogP-1.95
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-Amino-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)methanol
CID 163695030

Frequently Asked Questions

What is the IUPAC name of [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol?
The IUPAC name of [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol (CID 141232826) is [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol.
What is the SMILES notation for [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol?
The canonical SMILES for [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol is NC1C=CC=CC1(C(O)O)C(O)O.
What is the InChIKey of [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol?
The InChIKey is BWURYZACUCQGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c9-5-3-1-2-4-8(5,6(10)11)7(12)13/h1-7,10-13H,9H2.
What are the key properties of [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol?
[6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol has a molecular weight of 187.20 g/mol, XLogP of -1.95, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-1-(dihydroxymethyl)cyclohexa-2,4-dien-1-yl]methanediol is sourced from PubChem (CID 141232826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).