1-methyl-2,3-dinitrobenzene;hydrate

C7H8N2O5 — CID 86587264

IUPAC1-methyl-2,3-dinitrobenzene;hydrate
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O
InChIInChI=1S/C7H6N2O4.H2O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;/h2-4H,1H3;1H2
InChIKeyVGLBPIYOMXVHCT-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.99
Rot. Bonds2

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

1-methyl-2,3-dinitrobenzene;hydrate (PubChem CID 86587264) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 1-methyl-2,3-dinitrobenzene;hydrate.

Molecular Properties

Compound Name1-methyl-2,3-dinitrobenzene;hydrate
PubChem CID86587264
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name1-methyl-2,3-dinitrobenzene;hydrate
SMILESCc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O
InChIInChI=1S/C7H6N2O4.H2O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;/h2-4H,1H3;1H2
InChIKeyVGLBPIYOMXVHCT-UHFFFAOYSA-N
XLogP0.99
TPSA117.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;2-(nitromethyl)phenol
CID 141452014
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
N-methyl-2,3-dinitroaniline
CID 12620251
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
1-(2-methylphenyl)-2,3,4-trinitrobenzene
CID 141268177
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-(dichloromethyl)-3-methyl-2-nitrobenzene
CID 174988309

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dinitrobenzene;hydrate?
The IUPAC name of 1-methyl-2,3-dinitrobenzene;hydrate (CID 86587264) is 1-methyl-2,3-dinitrobenzene;hydrate.
What is the SMILES notation for 1-methyl-2,3-dinitrobenzene;hydrate?
The canonical SMILES for 1-methyl-2,3-dinitrobenzene;hydrate is Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-].O.
What is the InChIKey of 1-methyl-2,3-dinitrobenzene;hydrate?
The InChIKey is VGLBPIYOMXVHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4.H2O/c1-5-3-2-4-6(8(10)11)7(5)9(12)13;/h2-4H,1H3;1H2.
What are the key properties of 1-methyl-2,3-dinitrobenzene;hydrate?
1-methyl-2,3-dinitrobenzene;hydrate has a molecular weight of 200.15 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dinitrobenzene;hydrate is sourced from PubChem (CID 86587264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).