4-methyl-4-nitropentan-2-ol

C6H13NO3 — CID 12028005

IUPAC4-methyl-4-nitropentan-2-ol
SMILESCC(O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-5(8)4-6(2,3)7(9)10/h5,8H,4H2,1-3H3
InChIKeyGOEAYEPGJSCMHT-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.81
Rot. Bonds3

About 4-methyl-4-nitropentan-2-ol

4-methyl-4-nitropentan-2-ol (PubChem CID 12028005) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is 4-methyl-4-nitropentan-2-ol.

Molecular Properties

Compound Name4-methyl-4-nitropentan-2-ol
PubChem CID12028005
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name4-methyl-4-nitropentan-2-ol
SMILESCC(O)CC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C6H13NO3/c1-5(8)4-6(2,3)7(9)10/h5,8H,4H2,1-3H3
InChIKeyGOEAYEPGJSCMHT-UHFFFAOYSA-N
XLogP0.81
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
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-amino-4-methyl-4-nitropentanoic acid
CID 11469376
(2S)-2-amino-4-methyl-4-nitropentanoic acid
CID 154154915
2-acetyl-4-methyl-4-nitropentanoic acid
CID 130366277
2-nitropropane-1,1,2-triol
CID 174858439
4-methylheptane-2,4,6-triol
CID 90439710
2-methylpentane-2,4-diol
CID 7870
methyl 6-hydroxy-4-methyl-4-nitroheptanoate
CID 12028008
(2S,3S)-2-methyl-2-nitrobutane-1,3-diol
CID 88645291
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
copper 1-nitroethanol
CID 87244389
azane;1-nitroethanol
CID 88789428
sodium;propane-1,2-diol;nitrate
CID 174898627

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitropentan-2-ol?
The IUPAC name of 4-methyl-4-nitropentan-2-ol (CID 12028005) is 4-methyl-4-nitropentan-2-ol.
What is the SMILES notation for 4-methyl-4-nitropentan-2-ol?
The canonical SMILES for 4-methyl-4-nitropentan-2-ol is CC(O)CC(C)(C)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-nitropentan-2-ol?
The InChIKey is GOEAYEPGJSCMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-5(8)4-6(2,3)7(9)10/h5,8H,4H2,1-3H3.
What are the key properties of 4-methyl-4-nitropentan-2-ol?
4-methyl-4-nitropentan-2-ol has a molecular weight of 147.17 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitropentan-2-ol is sourced from PubChem (CID 12028005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).