1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene

C13H9ClN2O5 — CID 104835380

IUPAC1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cccc(Cl)c2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5/c1-8-10(15(17)18)5-3-6-11(8)21-12-7-2-4-9(14)13(12)16(19)20/h2-7H,1H3
InChIKeyQRFYVXJBWHHCFP-UHFFFAOYSA-N
MW308.68 g/mol
LogP4.26
Rot. Bonds4

About 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene

1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene (PubChem CID 104835380) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
PubChem CID104835380
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
SMILESCc1c(Oc2cccc(Cl)c2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C13H9ClN2O5/c1-8-10(15(17)18)5-3-6-11(8)21-12-7-2-4-9(14)13(12)16(19)20/h2-7H,1H3
InChIKeyQRFYVXJBWHHCFP-UHFFFAOYSA-N
XLogP4.26
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 54.26
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-(3-chloro-2-nitrophenoxy)-2-methyl-3-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

3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
1-[2-chloro-6-(2-methyl-3-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032203
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
3-chloro-6-(2-methyl-3-nitrophenoxy)pyridazine
CID 54915539
4-chloro-2,5-dimethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63734876
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
4-chloro-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 61277340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene (CID 104835380) is 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene is Cc1c(Oc2cccc(Cl)c2[N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene?
The InChIKey is QRFYVXJBWHHCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-8-10(15(17)18)5-3-6-11(8)21-12-7-2-4-9(14)13(12)16(19)20/h2-7H,1H3.
What are the key properties of 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene?
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene has a molecular weight of 308.68 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 104835380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).