7-nitrosoheptane-1,2,3-triol

C7H15NO4 — CID 154362749

IUPAC7-nitrosoheptane-1,2,3-triol
SMILESO=NCCCCC(O)C(O)CO
InChIInChI=1S/C7H15NO4/c9-5-7(11)6(10)3-1-2-4-8-12/h6-7,9-11H,1-5H2
InChIKeyRBEYJTZHKDXGJH-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.36
Rot. Bonds7

About 7-nitrosoheptane-1,2,3-triol

7-nitrosoheptane-1,2,3-triol (PubChem CID 154362749) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 7-nitrosoheptane-1,2,3-triol.

Molecular Properties

Compound Name7-nitrosoheptane-1,2,3-triol
PubChem CID154362749
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name7-nitrosoheptane-1,2,3-triol
SMILESO=NCCCCC(O)C(O)CO
InChIInChI=1S/C7H15NO4/c9-5-7(11)6(10)3-1-2-4-8-12/h6-7,9-11H,1-5H2
InChIKeyRBEYJTZHKDXGJH-UHFFFAOYSA-N
XLogP-0.36
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonane-1,2,3,9-tetrol
CID 87488161
hexane-1,2,3,6-tetrol
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(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
15,16,17-trihydroxyheptadecan-2-one
CID 54276574
heptane-1,2,3-triol;propane-1,2,3-triol
CID 141381425
9-methoxy-1-nitrosodecan-5-ol
CID 154980449
octanoic acid;tridecane-1,2,3-triol
CID 162007847
tridecane-1,4,5,13-tetrol
CID 57164237
(Z)-25,26,27-trihydroxyheptacos-11-en-2-one
CID 88782591
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202

Frequently Asked Questions

What is the IUPAC name of 7-nitrosoheptane-1,2,3-triol?
The IUPAC name of 7-nitrosoheptane-1,2,3-triol (CID 154362749) is 7-nitrosoheptane-1,2,3-triol.
What is the SMILES notation for 7-nitrosoheptane-1,2,3-triol?
The canonical SMILES for 7-nitrosoheptane-1,2,3-triol is O=NCCCCC(O)C(O)CO.
What is the InChIKey of 7-nitrosoheptane-1,2,3-triol?
The InChIKey is RBEYJTZHKDXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c9-5-7(11)6(10)3-1-2-4-8-12/h6-7,9-11H,1-5H2.
What are the key properties of 7-nitrosoheptane-1,2,3-triol?
7-nitrosoheptane-1,2,3-triol has a molecular weight of 177.20 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrosoheptane-1,2,3-triol is sourced from PubChem (CID 154362749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).