1-methoxy-2,4-dinitrobenzene

C7H6N2O5 — CID 8385

IUPAC1-methoxy-2,4-dinitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
InChIKeyCVYZVNVPQRKDLW-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.51
Rot. Bonds3

About 1-methoxy-2,4-dinitrobenzene

1-methoxy-2,4-dinitrobenzene (PubChem CID 8385) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 1-methoxy-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-methoxy-2,4-dinitrobenzene
PubChem CID8385
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name1-methoxy-2,4-dinitrobenzene
SMILESCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3
InChIKeyCVYZVNVPQRKDLW-UHFFFAOYSA-N
XLogP1.51
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.51
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

2,4-Dinitrophenol
CID 1493
2-Nitroanisole
CID 7048
4-Nitroanisole
CID 7485
1,3-Benzenediamine, 4-methoxy-, sulfate (1:1)
CID 38221
2,4-Diaminoanisole
CID 11976
4-Nitrophenetol
CID 7495
2,4,6-Trinitroanisole
CID 11817
2-Methoxy-5-nitroaniline
CID 7447
Ammonium Picrate
CID 8577
2,4-Diaminoanisole Dihydrochloride
CID 11975
2,5-Dimethoxynitrobenzene
CID 66639
5-Nitro-2-propoxyaniline
CID 11118

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,4-dinitrobenzene?
The IUPAC name of 1-methoxy-2,4-dinitrobenzene (CID 8385) is 1-methoxy-2,4-dinitrobenzene.
What is the SMILES notation for 1-methoxy-2,4-dinitrobenzene?
The canonical SMILES for 1-methoxy-2,4-dinitrobenzene is COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2,4-dinitrobenzene?
The InChIKey is CVYZVNVPQRKDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3.
What are the key properties of 1-methoxy-2,4-dinitrobenzene?
1-methoxy-2,4-dinitrobenzene has a molecular weight of 198.13 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,4-dinitrobenzene is sourced from PubChem (CID 8385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).