1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene

C15H21NO3 — CID 76949363

IUPAC1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
SMILESCC(C)CC(=Cc1ccccc1OC(C)C)[N+](=O)[O-]
InChIInChI=1S/C15H21NO3/c1-11(2)9-14(16(17)18)10-13-7-5-6-8-15(13)19-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyXUJXFTZWQQGDOS-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.14
Rot. Bonds6

About 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene

1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene (PubChem CID 76949363) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
PubChem CID76949363
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
SMILESCC(C)CC(=Cc1ccccc1OC(C)C)[N+](=O)[O-]
InChIInChI=1S/C15H21NO3/c1-11(2)9-14(16(17)18)10-13-7-5-6-8-15(13)19-12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyXUJXFTZWQQGDOS-UHFFFAOYSA-N
XLogP4.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.14
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 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene?
The IUPAC name of 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene (CID 76949363) is 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene?
The canonical SMILES for 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene is CC(C)CC(=Cc1ccccc1OC(C)C)[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene?
The InChIKey is XUJXFTZWQQGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)9-14(16(17)18)10-13-7-5-6-8-15(13)19-12(3)4/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene?
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene has a molecular weight of 263.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene is sourced from PubChem (CID 76949363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).