1-(1-methoxypropan-2-yl)-4-nitrobenzene

C10H13NO3 — CID 86111209

IUPAC1-(1-methoxypropan-2-yl)-4-nitrobenzene
SMILESCOCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-8(7-14-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyFFSUURYAGROINU-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.34
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-4-nitrobenzene

1-(1-methoxypropan-2-yl)-4-nitrobenzene (PubChem CID 86111209) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-4-nitrobenzene
PubChem CID86111209
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(1-methoxypropan-2-yl)-4-nitrobenzene
SMILESCOCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13NO3/c1-8(7-14-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3
InChIKeyFFSUURYAGROINU-UHFFFAOYSA-N
XLogP2.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.34
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-(1-methoxypropan-2-yl)-4-nitrobenzene 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

1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
N-(2-methoxyethoxy)-1-(4-nitrophenyl)ethanamine
CID 82714520
1-hexan-2-yl-4-nitrobenzene
CID 57119541
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
2-[2-(4-nitrophenyl)propylamino]ethanol
CID 138739902
1-hept-4-en-2-yl-4-nitrobenzene
CID 143531546
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
N-[2-(4-nitrophenyl)propyl]pyridin-4-amine
CID 57024539
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-4-nitrobenzene?
The IUPAC name of 1-(1-methoxypropan-2-yl)-4-nitrobenzene (CID 86111209) is 1-(1-methoxypropan-2-yl)-4-nitrobenzene.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-4-nitrobenzene?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-4-nitrobenzene is COCC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-4-nitrobenzene?
The InChIKey is FFSUURYAGROINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(7-14-2)9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(1-methoxypropan-2-yl)-4-nitrobenzene?
1-(1-methoxypropan-2-yl)-4-nitrobenzene has a molecular weight of 195.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-4-nitrobenzene is sourced from PubChem (CID 86111209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).