1,1-dinitroethane;nitromethylbenzene

C9H11N3O6 — CID 88650316

IUPAC1,1-dinitroethane;nitromethylbenzene
SMILESCC([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1
InChIInChI=1S/C7H7NO2.C2H4N2O4/c9-8(10)6-7-4-2-1-3-5-7;1-2(3(5)6)4(7)8/h1-5H,6H2;2H,1H3
InChIKeyCLZXVQJMBPROST-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.35
Rot. Bonds4

About 1,1-dinitroethane;nitromethylbenzene

1,1-dinitroethane;nitromethylbenzene (PubChem CID 88650316) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1,1-dinitroethane;nitromethylbenzene.

Molecular Properties

Compound Name1,1-dinitroethane;nitromethylbenzene
PubChem CID88650316
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Name1,1-dinitroethane;nitromethylbenzene
SMILESCC([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1
InChIInChI=1S/C7H7NO2.C2H4N2O4/c9-8(10)6-7-4-2-1-3-5-7;1-2(3(5)6)4(7)8/h1-5H,6H2;2H,1H3
InChIKeyCLZXVQJMBPROST-UHFFFAOYSA-N
XLogP1.35
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1-dinitroethane;nitromethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanol;nitromethylbenzene
CID 175133147
1-(2-methylpropyl)-4-(nitromethyl)benzene
CID 139904795
1-ethyl-3-(nitromethyl)benzene
CID 86278074
[3-(nitromethyl)phenyl]methanamine
CID 23338232
(2S)-N-benzyl-2-formamidopropan-1-imine oxide
CID 177384432
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
calcium bis(4-(nitromethyl)benzenesulfonate)
CID 141299696
4-(nitromethyl)benzenesulfonyl chloride
CID 18506179
N-[4-(nitromethyl)phenyl]methanimine
CID 143609445
(2-nitro-1-phenylethyl)benzene
CID 11521460
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719

Frequently Asked Questions

What is the IUPAC name of 1,1-dinitroethane;nitromethylbenzene?
The IUPAC name of 1,1-dinitroethane;nitromethylbenzene (CID 88650316) is 1,1-dinitroethane;nitromethylbenzene.
What is the SMILES notation for 1,1-dinitroethane;nitromethylbenzene?
The canonical SMILES for 1,1-dinitroethane;nitromethylbenzene is CC([N+](=O)[O-])[N+](=O)[O-].O=[N+]([O-])Cc1ccccc1.
What is the InChIKey of 1,1-dinitroethane;nitromethylbenzene?
The InChIKey is CLZXVQJMBPROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C2H4N2O4/c9-8(10)6-7-4-2-1-3-5-7;1-2(3(5)6)4(7)8/h1-5H,6H2;2H,1H3.
What are the key properties of 1,1-dinitroethane;nitromethylbenzene?
1,1-dinitroethane;nitromethylbenzene has a molecular weight of 257.20 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dinitroethane;nitromethylbenzene is sourced from PubChem (CID 88650316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).