2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one

C7H13NO4 — CID 123295298

IUPAC2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one
SMILESNC1CCC(O)(C(O)O)CC1=O
InChIInChI=1S/C7H13NO4/c8-4-1-2-7(12,6(10)11)3-5(4)9/h4,6,10-12H,1-3,8H2
InChIKeyNBZIJIREGGWZSN-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.89
Rot. Bonds1

About 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one

2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one (PubChem CID 123295298) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one
PubChem CID123295298
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one
SMILESNC1CCC(O)(C(O)O)CC1=O
InChIInChI=1S/C7H13NO4/c8-4-1-2-7(12,6(10)11)3-5(4)9/h4,6,10-12H,1-3,8H2
InChIKeyNBZIJIREGGWZSN-UHFFFAOYSA-N
XLogP-1.89
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one?
The IUPAC name of 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one (CID 123295298) is 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one.
What is the SMILES notation for 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one?
The canonical SMILES for 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one is NC1CCC(O)(C(O)O)CC1=O.
What is the InChIKey of 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one?
The InChIKey is NBZIJIREGGWZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c8-4-1-2-7(12,6(10)11)3-5(4)9/h4,6,10-12H,1-3,8H2.
What are the key properties of 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one?
2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one has a molecular weight of 175.18 g/mol, XLogP of -1.89, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(dihydroxymethyl)-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 123295298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).