3,3-dimethyl-4-nitropentan-1-ol

C7H15NO3 — CID 118212610

IUPAC3,3-dimethyl-4-nitropentan-1-ol
SMILESCC([N+](=O)[O-])C(C)(C)CCO
InChIInChI=1S/C7H15NO3/c1-6(8(10)11)7(2,3)4-5-9/h6,9H,4-5H2,1-3H3
InChIKeyKFXCQEQBVWSWAV-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.06
Rot. Bonds4

About 3,3-dimethyl-4-nitropentan-1-ol

3,3-dimethyl-4-nitropentan-1-ol (PubChem CID 118212610) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 3,3-dimethyl-4-nitropentan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-nitropentan-1-ol
PubChem CID118212610
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name3,3-dimethyl-4-nitropentan-1-ol
SMILESCC([N+](=O)[O-])C(C)(C)CCO
InChIInChI=1S/C7H15NO3/c1-6(8(10)11)7(2,3)4-5-9/h6,9H,4-5H2,1-3H3
InChIKeyKFXCQEQBVWSWAV-UHFFFAOYSA-N
XLogP1.06
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-nitropentan-1-ol?
The IUPAC name of 3,3-dimethyl-4-nitropentan-1-ol (CID 118212610) is 3,3-dimethyl-4-nitropentan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-nitropentan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-nitropentan-1-ol is CC([N+](=O)[O-])C(C)(C)CCO.
What is the InChIKey of 3,3-dimethyl-4-nitropentan-1-ol?
The InChIKey is KFXCQEQBVWSWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-6(8(10)11)7(2,3)4-5-9/h6,9H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-nitropentan-1-ol?
3,3-dimethyl-4-nitropentan-1-ol has a molecular weight of 161.20 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-nitropentan-1-ol is sourced from PubChem (CID 118212610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).