1-(1-methoxy-2-methylpropyl)-2-nitrobenzene

C11H15NO3 — CID 173058022

IUPAC1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
SMILESCOC(c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H15NO3/c1-8(2)11(15-3)9-6-4-5-7-10(9)12(13)14/h4-8,11H,1-3H3
InChIKeyXKLAPSKIENJLSO-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.94
Rot. Bonds4

About 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene

1-(1-methoxy-2-methylpropyl)-2-nitrobenzene (PubChem CID 173058022) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
PubChem CID173058022
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
SMILESCOC(c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H15NO3/c1-8(2)11(15-3)9-6-4-5-7-10(9)12(13)14/h4-8,11H,1-3H3
InChIKeyXKLAPSKIENJLSO-UHFFFAOYSA-N
XLogP2.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.94
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-methoxy-2-methylpropyl)-2-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

(2R,3R)-2,3-dimethoxy-3-(2-nitrophenyl)propan-1-amine
CID 71764907
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(1-methoxysulfanylpropan-2-yl)-2-nitrobenzene
CID 69497659
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene?
The IUPAC name of 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene (CID 173058022) is 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene.
What is the SMILES notation for 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene?
The canonical SMILES for 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene is COC(c1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene?
The InChIKey is XKLAPSKIENJLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(2)11(15-3)9-6-4-5-7-10(9)12(13)14/h4-8,11H,1-3H3.
What are the key properties of 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene?
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene has a molecular weight of 209.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylpropyl)-2-nitrobenzene is sourced from PubChem (CID 173058022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).