1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene

C13H9N5O10 — CID 19080539

IUPAC1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4.C6H3N3O6/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2-4H,1H3;1-3H
InChIKeyPDVDAVMGWYIMFO-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.22
Rot. Bonds5

About 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene

1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene (PubChem CID 19080539) has the molecular formula C13H9N5O10 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene.

Molecular Properties

Compound Name1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
PubChem CID19080539
Molecular FormulaC13H9N5O10
Molecular Weight395.24 g/mol
Exact Mass395.03
IUPAC Name1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O4.C6H3N3O6/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2-4H,1H3;1-3H
InChIKeyPDVDAVMGWYIMFO-UHFFFAOYSA-N
XLogP3.22
TPSA215.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
CID 141452014
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
N-methyl-2,3-dinitroaniline
CID 12620251
1-(2-methylphenyl)-2,3,4-trinitrobenzene
CID 141268177
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene?
The IUPAC name of 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene (CID 19080539) is 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene.
What is the SMILES notation for 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene?
The canonical SMILES for 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene is Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O=[N+]([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene?
The InChIKey is PDVDAVMGWYIMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4.C6H3N3O6/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2-4H,1H3;1-3H.
What are the key properties of 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene?
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene has a molecular weight of 395.24 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene is sourced from PubChem (CID 19080539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).