1-methyl-2-nitro-4,5-dinitrosobenzene

C7H5N3O4 — CID 3321739

IUPAC1-methyl-2-nitro-4,5-dinitrosobenzene
SMILESCc1cc(N=O)c(N=O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O4/c1-4-2-5(8-11)6(9-12)3-7(4)10(13)14/h2-3H,1H3
InChIKeyDPTSAQCQZOCVOU-UHFFFAOYSA-N
MW195.13 g/mol
LogP2.70
Rot. Bonds3

About 1-methyl-2-nitro-4,5-dinitrosobenzene

1-methyl-2-nitro-4,5-dinitrosobenzene (PubChem CID 3321739) has the molecular formula C7H5N3O4 and a molecular weight of 195.13 g/mol. Its IUPAC name is 1-methyl-2-nitro-4,5-dinitrosobenzene.

Molecular Properties

Compound Name1-methyl-2-nitro-4,5-dinitrosobenzene
PubChem CID3321739
Molecular FormulaC7H5N3O4
Molecular Weight195.13 g/mol
Exact Mass195.03
IUPAC Name1-methyl-2-nitro-4,5-dinitrosobenzene
SMILESCc1cc(N=O)c(N=O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5N3O4/c1-4-2-5(8-11)6(9-12)3-7(4)10(13)14/h2-3H,1H3
InChIKeyDPTSAQCQZOCVOU-UHFFFAOYSA-N
XLogP2.70
TPSA102.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-methyl-2,4-dinitrobenzenethiol
CID 58962383
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
1-(2,5-dimethyl-4-nitrophenyl)pyrrole
CID 103145640
6-methyl-7-nitroquinoxaline
CID 55271661
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
(5-methyl-2,4-dinitrophenyl) thiohypochlorite
CID 169084895
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
2-amino-5-methyl-4-nitrophenol
CID 12781867
5-methyl-2,4-dinitrobenzoate
CID 3671899
6-methyl-5-nitro-2,1,3-benzothiadiazole
CID 19691924
(NE)-N-[(3-methyl-4-nitrophenyl)methylidene]hydroxylamine
CID 59034617

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitro-4,5-dinitrosobenzene?
The IUPAC name of 1-methyl-2-nitro-4,5-dinitrosobenzene (CID 3321739) is 1-methyl-2-nitro-4,5-dinitrosobenzene.
What is the SMILES notation for 1-methyl-2-nitro-4,5-dinitrosobenzene?
The canonical SMILES for 1-methyl-2-nitro-4,5-dinitrosobenzene is Cc1cc(N=O)c(N=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitro-4,5-dinitrosobenzene?
The InChIKey is DPTSAQCQZOCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O4/c1-4-2-5(8-11)6(9-12)3-7(4)10(13)14/h2-3H,1H3.
What are the key properties of 1-methyl-2-nitro-4,5-dinitrosobenzene?
1-methyl-2-nitro-4,5-dinitrosobenzene has a molecular weight of 195.13 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitro-4,5-dinitrosobenzene is sourced from PubChem (CID 3321739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).