2-methyl-3-(nitromethyl)but-3-en-2-ol

C6H11NO3 — CID 57356142

IUPAC2-methyl-3-(nitromethyl)but-3-en-2-ol
SMILESC=C(C[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C6H11NO3/c1-5(4-7(9)10)6(2,3)8/h8H,1,4H2,2-3H3
InChIKeyZTYFFGCMANOODD-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.59
Rot. Bonds3

About 2-methyl-3-(nitromethyl)but-3-en-2-ol

2-methyl-3-(nitromethyl)but-3-en-2-ol (PubChem CID 57356142) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-methyl-3-(nitromethyl)but-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-3-(nitromethyl)but-3-en-2-ol
PubChem CID57356142
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name2-methyl-3-(nitromethyl)but-3-en-2-ol
SMILESC=C(C[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C6H11NO3/c1-5(4-7(9)10)6(2,3)8/h8H,1,4H2,2-3H3
InChIKeyZTYFFGCMANOODD-UHFFFAOYSA-N
XLogP0.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
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2-nitrobutan-2-ol
CID 87824287
iron;2-nitroacetate;diacetate
CID 173438416
1-fluoro-1-nitroethanol
CID 19069852
2,2-dimethylpropane trinitrate
CID 18674756
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
2-chloro-2-fluoro-1-nitropropane
CID 12921665
1-nitrobut-3-en-2-one
CID 20617573
tris(nitric acid);propane-1,1,1-triol
CID 173173242
2-nitroacetyl fluoride
CID 22614011
bis(2-nitroacetate);palladium(2+)
CID 175981842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(nitromethyl)but-3-en-2-ol?
The IUPAC name of 2-methyl-3-(nitromethyl)but-3-en-2-ol (CID 57356142) is 2-methyl-3-(nitromethyl)but-3-en-2-ol.
What is the SMILES notation for 2-methyl-3-(nitromethyl)but-3-en-2-ol?
The canonical SMILES for 2-methyl-3-(nitromethyl)but-3-en-2-ol is C=C(C[N+](=O)[O-])C(C)(C)O.
What is the InChIKey of 2-methyl-3-(nitromethyl)but-3-en-2-ol?
The InChIKey is ZTYFFGCMANOODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(4-7(9)10)6(2,3)8/h8H,1,4H2,2-3H3.
What are the key properties of 2-methyl-3-(nitromethyl)but-3-en-2-ol?
2-methyl-3-(nitromethyl)but-3-en-2-ol has a molecular weight of 145.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(nitromethyl)but-3-en-2-ol is sourced from PubChem (CID 57356142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).