3-(3-methyl-2-nitrobut-1-enyl)oxane

C10H17NO3 — CID 115347625

IUPAC3-(3-methyl-2-nitrobut-1-enyl)oxane
SMILESCC(C)C(=CC1CCCOC1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-8(2)10(11(12)13)6-9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyFHWIRQQHWTTWNM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.23
Rot. Bonds3

About 3-(3-methyl-2-nitrobut-1-enyl)oxane

3-(3-methyl-2-nitrobut-1-enyl)oxane (PubChem CID 115347625) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-(3-methyl-2-nitrobut-1-enyl)oxane.

Molecular Properties

Compound Name3-(3-methyl-2-nitrobut-1-enyl)oxane
PubChem CID115347625
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-(3-methyl-2-nitrobut-1-enyl)oxane
SMILESCC(C)C(=CC1CCCOC1)[N+](=O)[O-]
InChIInChI=1S/C10H17NO3/c1-8(2)10(11(12)13)6-9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3
InChIKeyFHWIRQQHWTTWNM-UHFFFAOYSA-N
XLogP2.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
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'}

Analyze 3-(3-methyl-2-nitrobut-1-enyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2-nitrobut-1-enyl)cycloheptane
CID 115347820
3-methyl-4-(oxan-3-yl)but-3-en-2-amine
CID 103091888
3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
CID 79323120
3-[(E)-3-methylbut-1-enyl]oxane
CID 154695436
2-cyano-3-(oxan-3-yl)prop-2-enoic acid
CID 77004731
(2E)-3-methyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 79323519
N-ethyl-2-(oxan-3-ylmethylidene)butan-1-amine
CID 115278079
N,3-dimethyl-2-(oxolan-3-ylmethylidene)butan-1-amine
CID 115278117
3-(2-methyl-1-nitroprop-1-enoxy)oxane
CID 67237247
(4-methyl-2-nitropent-1-enyl)cyclopentane
CID 76948794
2-[(E)-4-cyclohexyl-3-nitrobut-3-enyl]-2-methyl-1,3-dioxolane
CID 10880132
(Z)-2,5-dimethyl-3-nitrohex-3-ene
CID 115347716

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitrobut-1-enyl)oxane?
The IUPAC name of 3-(3-methyl-2-nitrobut-1-enyl)oxane (CID 115347625) is 3-(3-methyl-2-nitrobut-1-enyl)oxane.
What is the SMILES notation for 3-(3-methyl-2-nitrobut-1-enyl)oxane?
The canonical SMILES for 3-(3-methyl-2-nitrobut-1-enyl)oxane is CC(C)C(=CC1CCCOC1)[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitrobut-1-enyl)oxane?
The InChIKey is FHWIRQQHWTTWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(2)10(11(12)13)6-9-4-3-5-14-7-9/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 3-(3-methyl-2-nitrobut-1-enyl)oxane?
3-(3-methyl-2-nitrobut-1-enyl)oxane has a molecular weight of 199.25 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-nitrobut-1-enyl)oxane is sourced from PubChem (CID 115347625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).