1-methyl-2-nitro-3-(2-nitrophenoxy)benzene

C13H10N2O5 — CID 133391393

IUPAC1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
SMILESCc1cccc(Oc2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-9-5-4-8-12(13(9)15(18)19)20-11-7-3-2-6-10(11)14(16)17/h2-8H,1H3
InChIKeyICXMVUHAEMRBQP-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.60
Rot. Bonds4

About 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene

1-methyl-2-nitro-3-(2-nitrophenoxy)benzene (PubChem CID 133391393) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
PubChem CID133391393
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
SMILESCc1cccc(Oc2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O5/c1-9-5-4-8-12(13(9)15(18)19)20-11-7-3-2-6-10(11)14(16)17/h2-8H,1H3
InChIKeyICXMVUHAEMRBQP-UHFFFAOYSA-N
XLogP3.60
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene 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

ethane;1-methyl-2-(2-nitrophenoxy)benzene
CID 90780994
2-(3-methyl-2-nitrophenoxy)phenol
CID 114041918
1-methyl-3-(4-methylsulfonyl-2-nitrophenoxy)-2-nitrobenzene
CID 133391416
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
CID 101264941
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1-methyl-2-nitro-3-[3,3,4,4-tetrafluoro-2-(3-methyl-2-nitrophenoxy)cyclobuten-1-yl]oxybenzene
CID 121234928
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene?
The IUPAC name of 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene (CID 133391393) is 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene.
What is the SMILES notation for 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene?
The canonical SMILES for 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene is Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene?
The InChIKey is ICXMVUHAEMRBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-9-5-4-8-12(13(9)15(18)19)20-11-7-3-2-6-10(11)14(16)17/h2-8H,1H3.
What are the key properties of 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene?
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene has a molecular weight of 274.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-3-(2-nitrophenoxy)benzene is sourced from PubChem (CID 133391393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).