2-methoxy-1,5-dinitro-3-(nitromethyl)benzene

C8H7N3O7 — CID 134879641

IUPAC2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
SMILESCOc1c(C[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O7/c1-18-8-5(4-9(12)13)2-6(10(14)15)3-7(8)11(16)17/h2-3H,4H2,1H3
InChIKeyKTEYMQJJEMVMED-UHFFFAOYSA-N
MW257.16 g/mol
LogP1.29
Rot. Bonds5

About 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene

2-methoxy-1,5-dinitro-3-(nitromethyl)benzene (PubChem CID 134879641) has the molecular formula C8H7N3O7 and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene.

Molecular Properties

Compound Name2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
PubChem CID134879641
Molecular FormulaC8H7N3O7
Molecular Weight257.16 g/mol
Exact Mass257.03
IUPAC Name2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
SMILESCOc1c(C[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O7/c1-18-8-5(4-9(12)13)2-6(10(14)15)3-7(8)11(16)17/h2-3H,4H2,1H3
InChIKeyKTEYMQJJEMVMED-UHFFFAOYSA-N
XLogP1.29
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-3,5-dinitrobenzoic acid
CID 606681
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
O-[(3-fluoro-2-methoxy-5-nitrophenyl)methyl]hydroxylamine
CID 117307657
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
2-methoxy-1,5-dinitro-3-[(R)-trifluoromethylsulfinyl]benzene
CID 11909073
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
CID 171007600
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
calcium bis(2,4,6-trinitrophenolate)
CID 517024

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene?
The IUPAC name of 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene (CID 134879641) is 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene.
What is the SMILES notation for 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene?
The canonical SMILES for 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene is COc1c(C[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene?
The InChIKey is KTEYMQJJEMVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O7/c1-18-8-5(4-9(12)13)2-6(10(14)15)3-7(8)11(16)17/h2-3H,4H2,1H3.
What are the key properties of 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene?
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene has a molecular weight of 257.16 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,5-dinitro-3-(nitromethyl)benzene is sourced from PubChem (CID 134879641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).