1,5-dichloro-2-methoxy-3,4-dinitrobenzene

C7H4Cl2N2O5 — CID 154201735

IUPAC1,5-dichloro-2-methoxy-3,4-dinitrobenzene
SMILESCOc1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H4Cl2N2O5/c1-16-7-4(9)2-3(8)5(10(12)13)6(7)11(14)15/h2H,1H3
InChIKeyXPQBSTSIBYXRFK-UHFFFAOYSA-N
MW267.02 g/mol
LogP2.82
Rot. Bonds3

About 1,5-dichloro-2-methoxy-3,4-dinitrobenzene

1,5-dichloro-2-methoxy-3,4-dinitrobenzene (PubChem CID 154201735) has the molecular formula C7H4Cl2N2O5 and a molecular weight of 267.02 g/mol. Its IUPAC name is 1,5-dichloro-2-methoxy-3,4-dinitrobenzene.

Molecular Properties

Compound Name1,5-dichloro-2-methoxy-3,4-dinitrobenzene
PubChem CID154201735
Molecular FormulaC7H4Cl2N2O5
Molecular Weight267.02 g/mol
Exact Mass265.95
IUPAC Name1,5-dichloro-2-methoxy-3,4-dinitrobenzene
SMILESCOc1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H4Cl2N2O5/c1-16-7-4(9)2-3(8)5(10(12)13)6(7)11(14)15/h2H,1H3
InChIKeyXPQBSTSIBYXRFK-UHFFFAOYSA-N
XLogP2.82
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 52.82
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'}

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Related Compounds

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
1,2,4-trichloro-3,6-dimethoxy-5-nitrobenzene
CID 625283
2-(5-chloro-2-methoxy-4-methyl-3-nitrophenyl)acetaldehyde
CID 88540732
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886

Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-methoxy-3,4-dinitrobenzene?
The IUPAC name of 1,5-dichloro-2-methoxy-3,4-dinitrobenzene (CID 154201735) is 1,5-dichloro-2-methoxy-3,4-dinitrobenzene.
What is the SMILES notation for 1,5-dichloro-2-methoxy-3,4-dinitrobenzene?
The canonical SMILES for 1,5-dichloro-2-methoxy-3,4-dinitrobenzene is COc1c(Cl)cc(Cl)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,5-dichloro-2-methoxy-3,4-dinitrobenzene?
The InChIKey is XPQBSTSIBYXRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O5/c1-16-7-4(9)2-3(8)5(10(12)13)6(7)11(14)15/h2H,1H3.
What are the key properties of 1,5-dichloro-2-methoxy-3,4-dinitrobenzene?
1,5-dichloro-2-methoxy-3,4-dinitrobenzene has a molecular weight of 267.02 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-methoxy-3,4-dinitrobenzene is sourced from PubChem (CID 154201735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).