2-methyl-1-nitro-4-(phenoxymethyl)benzene

C14H13NO3 — CID 156730430

IUPAC2-methyl-1-nitro-4-(phenoxymethyl)benzene
SMILESCc1cc(COc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO3/c1-11-9-12(7-8-14(11)15(16)17)10-18-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyITNOIQJDQNBGDT-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.48
Rot. Bonds4

About 2-methyl-1-nitro-4-(phenoxymethyl)benzene

2-methyl-1-nitro-4-(phenoxymethyl)benzene (PubChem CID 156730430) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-methyl-1-nitro-4-(phenoxymethyl)benzene.

Molecular Properties

Compound Name2-methyl-1-nitro-4-(phenoxymethyl)benzene
PubChem CID156730430
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-methyl-1-nitro-4-(phenoxymethyl)benzene
SMILESCc1cc(COc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13NO3/c1-11-9-12(7-8-14(11)15(16)17)10-18-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyITNOIQJDQNBGDT-UHFFFAOYSA-N
XLogP3.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.48
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'}

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Related Compounds

4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
2-methyl-N-[methylidene-(2-nitrophenyl)-oxo-λ6-sulfanyl]-5-(phenoxymethyl)aniline
CID 142214173
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
N-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-4-(phenoxymethyl)benzene?
The IUPAC name of 2-methyl-1-nitro-4-(phenoxymethyl)benzene (CID 156730430) is 2-methyl-1-nitro-4-(phenoxymethyl)benzene.
What is the SMILES notation for 2-methyl-1-nitro-4-(phenoxymethyl)benzene?
The canonical SMILES for 2-methyl-1-nitro-4-(phenoxymethyl)benzene is Cc1cc(COc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-4-(phenoxymethyl)benzene?
The InChIKey is ITNOIQJDQNBGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-11-9-12(7-8-14(11)15(16)17)10-18-13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 2-methyl-1-nitro-4-(phenoxymethyl)benzene?
2-methyl-1-nitro-4-(phenoxymethyl)benzene has a molecular weight of 243.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-4-(phenoxymethyl)benzene is sourced from PubChem (CID 156730430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).