1,2-dimethyl-4-nitro-5-phenoxybenzene

C14H13NO3 — CID 12887119

IUPAC1,2-dimethyl-4-nitro-5-phenoxybenzene
SMILESCc1cc(Oc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H13NO3/c1-10-8-13(15(16)17)14(9-11(10)2)18-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyHXKYJHOOLMVYGQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP4.00
Rot. Bonds3

About 1,2-dimethyl-4-nitro-5-phenoxybenzene

1,2-dimethyl-4-nitro-5-phenoxybenzene (PubChem CID 12887119) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitro-5-phenoxybenzene.

Molecular Properties

Compound Name1,2-dimethyl-4-nitro-5-phenoxybenzene
PubChem CID12887119
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1,2-dimethyl-4-nitro-5-phenoxybenzene
SMILESCc1cc(Oc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H13NO3/c1-10-8-13(15(16)17)14(9-11(10)2)18-12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyHXKYJHOOLMVYGQ-UHFFFAOYSA-N
XLogP4.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 54.00
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

5-nitro-2,4-diphenoxypyridine
CID 139217922
3-(5-amino-4-methyl-2-nitrophenoxy)phenol
CID 118873681
3-(4-fluoro-5-methyl-2-nitrophenoxy)aniline
CID 103594291
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
1-(3-tert-butylphenoxy)-2,5-dimethyl-4-nitrobenzene
CID 23434361
2-chloro-5-nitro-4-phenoxypyridine
CID 91620332
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807
sodium 3-nitro-4-phenoxybenzenesulfinate
CID 24941763
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1-(3-bromophenoxy)-4,5-dimethoxy-2-nitrobenzene
CID 83005296
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-nitro-5-phenoxybenzene?
The IUPAC name of 1,2-dimethyl-4-nitro-5-phenoxybenzene (CID 12887119) is 1,2-dimethyl-4-nitro-5-phenoxybenzene.
What is the SMILES notation for 1,2-dimethyl-4-nitro-5-phenoxybenzene?
The canonical SMILES for 1,2-dimethyl-4-nitro-5-phenoxybenzene is Cc1cc(Oc2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1,2-dimethyl-4-nitro-5-phenoxybenzene?
The InChIKey is HXKYJHOOLMVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-8-13(15(16)17)14(9-11(10)2)18-12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 1,2-dimethyl-4-nitro-5-phenoxybenzene?
1,2-dimethyl-4-nitro-5-phenoxybenzene has a molecular weight of 243.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitro-5-phenoxybenzene is sourced from PubChem (CID 12887119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).