1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene

C13H17NO4 — CID 102204451

IUPAC1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene
SMILESC=CCc1c([N+](=O)[O-])ccc(OC)c1OC(C)C
InChIInChI=1S/C13H17NO4/c1-5-6-10-11(14(15)16)7-8-12(17-4)13(10)18-9(2)3/h5,7-9H,1,6H2,2-4H3
InChIKeyIIHHMSYLEDGKOO-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.12
Rot. Bonds6

About 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene

1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene (PubChem CID 102204451) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene
PubChem CID102204451
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene
SMILESC=CCc1c([N+](=O)[O-])ccc(OC)c1OC(C)C
InChIInChI=1S/C13H17NO4/c1-5-6-10-11(14(15)16)7-8-12(17-4)13(10)18-9(2)3/h5,7-9H,1,6H2,2-4H3
InChIKeyIIHHMSYLEDGKOO-UHFFFAOYSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene 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

2-methoxy-1-propan-2-yloxy-4-prop-2-enylbenzene
CID 57350376
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641
2-fluoro-1-methoxy-3-(2-methylprop-2-enyl)-4-nitrobenzene
CID 58071374
4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylbenzaldehyde
CID 126099639
4-(2-hydroxypropyl)-2-(4-methoxy-3-prop-2-enylphenyl)-6-nitrophenol
CID 53392956
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
1-bromo-2,4-dimethoxy-3-prop-2-enylbenzene
CID 51033165
1-ethenyl-3-ethoxy-4-methoxy-2-propan-2-yloxybenzene
CID 21125479
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
[4-(2,4-dinitrophenoxy)-3-methoxy-5-prop-2-enylphenyl]methanol
CID 126117483

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene?
The IUPAC name of 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene (CID 102204451) is 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene.
What is the SMILES notation for 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene?
The canonical SMILES for 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene is C=CCc1c([N+](=O)[O-])ccc(OC)c1OC(C)C.
What is the InChIKey of 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene?
The InChIKey is IIHHMSYLEDGKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-6-10-11(14(15)16)7-8-12(17-4)13(10)18-9(2)3/h5,7-9H,1,6H2,2-4H3.
What are the key properties of 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene?
1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene has a molecular weight of 251.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-nitro-2-propan-2-yloxy-3-prop-2-enylbenzene is sourced from PubChem (CID 102204451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).