carbonic acid;methane;nitrobenzene

C22H46N2O10 — CID 173344007

IUPACcarbonic acid;methane;nitrobenzene
SMILESC.C.C.C.C.C.C.C.O=C(O)O.O=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2.2CH2O3.8CH4/c2*8-7(9)6-4-2-1-3-5-6;2*2-1(3)4;;;;;;;;/h2*1-5H;2*(H2,2,3,4);8*1H4
InChIKeyIRWLFCOHDPWVPX-UHFFFAOYSA-N
MW498.61 g/mol
LogP8.72
Rot. Bonds2

About carbonic acid;methane;nitrobenzene

carbonic acid;methane;nitrobenzene (PubChem CID 173344007) has the molecular formula C22H46N2O10 and a molecular weight of 498.61 g/mol. Its IUPAC name is carbonic acid;methane;nitrobenzene.

Molecular Properties

Compound Namecarbonic acid;methane;nitrobenzene
PubChem CID173344007
Molecular FormulaC22H46N2O10
Molecular Weight498.61 g/mol
Exact Mass498.32
IUPAC Namecarbonic acid;methane;nitrobenzene
SMILESC.C.C.C.C.C.C.C.O=C(O)O.O=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/2C6H5NO2.2CH2O3.8CH4/c2*8-7(9)6-4-2-1-3-5-6;2*2-1(3)4;;;;;;;;/h2*1-5H;2*(H2,2,3,4);8*1H4
InChIKeyIRWLFCOHDPWVPX-UHFFFAOYSA-N
XLogP8.72
TPSA201.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 58.72
H-Bond Donors ≤ 54
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'}

Analyze carbonic acid;methane;nitrobenzene 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

carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
iron;methane;nitrobenzene
CID 175081715
carbonic acid;ethane-1,2-diol;nitrobenzene
CID 175059732
carbamic acid;nitrobenzene
CID 66874578
nitrobenzene;urea
CID 22364416
nitrobenzene;sulfanol
CID 174553859
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
azane;nitrobenzene
CID 23197461
azanium nitrobenzene
CID 22989049
calcium nitrobenzene
CID 67916702

Frequently Asked Questions

What is the IUPAC name of carbonic acid;methane;nitrobenzene?
The IUPAC name of carbonic acid;methane;nitrobenzene (CID 173344007) is carbonic acid;methane;nitrobenzene.
What is the SMILES notation for carbonic acid;methane;nitrobenzene?
The canonical SMILES for carbonic acid;methane;nitrobenzene is C.C.C.C.C.C.C.C.O=C(O)O.O=C(O)O.O=[N+]([O-])c1ccccc1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of carbonic acid;methane;nitrobenzene?
The InChIKey is IRWLFCOHDPWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5NO2.2CH2O3.8CH4/c2*8-7(9)6-4-2-1-3-5-6;2*2-1(3)4;;;;;;;;/h2*1-5H;2*(H2,2,3,4);8*1H4.
What are the key properties of carbonic acid;methane;nitrobenzene?
carbonic acid;methane;nitrobenzene has a molecular weight of 498.61 g/mol, XLogP of 8.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;methane;nitrobenzene is sourced from PubChem (CID 173344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).