(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate

C16H22N2O7 — CID 163651840

IUPAC(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate
SMILESCCCCC(CCC)c1cc([N+](=O)[O-])c(OC(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H22N2O7/c1-4-6-8-11(7-5-2)12-9-13(17(21)22)15(25-16(19)20)14(10(12)3)18(23)24/h9,11H,4-8H2,1-3H3,(H,19,20)
InChIKeyIMWPRCHCKWFICJ-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.94
Rot. Bonds9

About (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate

(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate (PubChem CID 163651840) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate
PubChem CID163651840
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate
SMILESCCCCC(CCC)c1cc([N+](=O)[O-])c(OC(=O)O)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H22N2O7/c1-4-6-8-11(7-5-2)12-9-13(17(21)22)15(25-16(19)20)14(10(12)3)18(23)24/h9,11H,4-8H2,1-3H3,(H,19,20)
InChIKeyIMWPRCHCKWFICJ-UHFFFAOYSA-N
XLogP4.94
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate 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

2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
(4-hexan-3-yl-2-methyl-6-nitrophenyl) (E)-but-2-enoate
CID 22975829
1-(2,3-dinitrophenyl)pentan-1-ol
CID 89488516
1-icosan-8-yl-2-nitrobenzene
CID 175494481
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
2-[(4-methyl-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 79173918
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
(4-heptan-2-yl-2,6-dinitrophenyl) (E)-but-2-enoate
CID 142689518

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate?
The IUPAC name of (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate (CID 163651840) is (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate.
What is the SMILES notation for (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate?
The canonical SMILES for (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate is CCCCC(CCC)c1cc([N+](=O)[O-])c(OC(=O)O)c([N+](=O)[O-])c1C.
What is the InChIKey of (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate?
The InChIKey is IMWPRCHCKWFICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-4-6-8-11(7-5-2)12-9-13(17(21)22)15(25-16(19)20)14(10(12)3)18(23)24/h9,11H,4-8H2,1-3H3,(H,19,20).
What are the key properties of (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate?
(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate has a molecular weight of 354.36 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate is sourced from PubChem (CID 163651840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).