1,1-dicyclopropyl-2-nitroethanol

C8H13NO3 — CID 135040023

IUPAC1,1-dicyclopropyl-2-nitroethanol
SMILESO=[N+]([O-])CC(O)(C1CC1)C1CC1
InChIInChI=1S/C8H13NO3/c10-8(5-9(11)12,6-1-2-6)7-3-4-7/h6-7,10H,1-5H2
InChIKeyVRIMGNUCAOPJEU-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.81
Rot. Bonds4

About 1,1-dicyclopropyl-2-nitroethanol

1,1-dicyclopropyl-2-nitroethanol (PubChem CID 135040023) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1,1-dicyclopropyl-2-nitroethanol.

Molecular Properties

Compound Name1,1-dicyclopropyl-2-nitroethanol
PubChem CID135040023
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1,1-dicyclopropyl-2-nitroethanol
SMILESO=[N+]([O-])CC(O)(C1CC1)C1CC1
InChIInChI=1S/C8H13NO3/c10-8(5-9(11)12,6-1-2-6)7-3-4-7/h6-7,10H,1-5H2
InChIKeyVRIMGNUCAOPJEU-UHFFFAOYSA-N
XLogP0.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-hydroxy-3-nitropropanamide
CID 90460722
2,2,3-trinitropropane-1,1,1-triol
CID 141229840
3,3-dicyclopropyl-3-hydroxypropanoic acid
CID 18626409
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
2-nitroethylcyclohexane
CID 11126523
N-(2-cyclohexylethyl)-1-nitropropan-2-imine
CID 90831723
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
nitromethylcycloheptane
CID 15584171
1-cyclopentyl-1-cyclopropylpropan-1-ol
CID 64917248
CID 88765184
CID 88765184
2,2-difluoro-3-nitropropanoic acid
CID 87346601
3-nitropropylcyclopropane
CID 147361144

Frequently Asked Questions

What is the IUPAC name of 1,1-dicyclopropyl-2-nitroethanol?
The IUPAC name of 1,1-dicyclopropyl-2-nitroethanol (CID 135040023) is 1,1-dicyclopropyl-2-nitroethanol.
What is the SMILES notation for 1,1-dicyclopropyl-2-nitroethanol?
The canonical SMILES for 1,1-dicyclopropyl-2-nitroethanol is O=[N+]([O-])CC(O)(C1CC1)C1CC1.
What is the InChIKey of 1,1-dicyclopropyl-2-nitroethanol?
The InChIKey is VRIMGNUCAOPJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(5-9(11)12,6-1-2-6)7-3-4-7/h6-7,10H,1-5H2.
What are the key properties of 1,1-dicyclopropyl-2-nitroethanol?
1,1-dicyclopropyl-2-nitroethanol has a molecular weight of 171.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dicyclopropyl-2-nitroethanol is sourced from PubChem (CID 135040023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).