1-nitropropane-1,2,3-triol;toluene

C10H15NO5 — CID 158460335

IUPAC1-nitropropane-1,2,3-triol;toluene
SMILESCc1ccccc1.O=[N+]([O-])C(O)C(O)CO
InChIInChI=1S/C7H8.C3H7NO5/c1-7-5-3-2-4-6-7;5-1-2(6)3(7)4(8)9/h2-6H,1H3;2-3,5-7H,1H2
InChIKeyHFBZVVSIPPGBNN-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.07
Rot. Bonds3

About 1-nitropropane-1,2,3-triol;toluene

1-nitropropane-1,2,3-triol;toluene (PubChem CID 158460335) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-nitropropane-1,2,3-triol;toluene.

Molecular Properties

Compound Name1-nitropropane-1,2,3-triol;toluene
PubChem CID158460335
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-nitropropane-1,2,3-triol;toluene
SMILESCc1ccccc1.O=[N+]([O-])C(O)C(O)CO
InChIInChI=1S/C7H8.C3H7NO5/c1-7-5-3-2-4-6-7;5-1-2(6)3(7)4(8)9/h2-6H,1H3;2-3,5-7H,1H2
InChIKeyHFBZVVSIPPGBNN-UHFFFAOYSA-N
XLogP-0.07
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 101193142
benzyl nitrate;toluene
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methanol;propanoic acid;toluene
CID 70424209
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CID 68901921
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Frequently Asked Questions

What is the IUPAC name of 1-nitropropane-1,2,3-triol;toluene?
The IUPAC name of 1-nitropropane-1,2,3-triol;toluene (CID 158460335) is 1-nitropropane-1,2,3-triol;toluene.
What is the SMILES notation for 1-nitropropane-1,2,3-triol;toluene?
The canonical SMILES for 1-nitropropane-1,2,3-triol;toluene is Cc1ccccc1.O=[N+]([O-])C(O)C(O)CO.
What is the InChIKey of 1-nitropropane-1,2,3-triol;toluene?
The InChIKey is HFBZVVSIPPGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C3H7NO5/c1-7-5-3-2-4-6-7;5-1-2(6)3(7)4(8)9/h2-6H,1H3;2-3,5-7H,1H2.
What are the key properties of 1-nitropropane-1,2,3-triol;toluene?
1-nitropropane-1,2,3-triol;toluene has a molecular weight of 229.23 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropane-1,2,3-triol;toluene is sourced from PubChem (CID 158460335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).