[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate

C14H11NO6 — CID 22133672

IUPAC[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C14H11NO6/c1-20-11-5-2-9(3-6-11)12-8-10(15(18)19)4-7-13(12)21-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyHQCYNYGJTKILFZ-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.33
Rot. Bonds4

About [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate

[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate (PubChem CID 22133672) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
PubChem CID22133672
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
SMILESCOc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1
InChIInChI=1S/C14H11NO6/c1-20-11-5-2-9(3-6-11)12-8-10(15(18)19)4-7-13(12)21-14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyHQCYNYGJTKILFZ-UHFFFAOYSA-N
XLogP3.33
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(4-methoxyphenyl)-4-nitrophenyl] 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

(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
(2S)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N,N-di(propan-2-yl)propanamide
CID 9309369
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
N-ethyl-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-phenylacetamide
CID 8700691
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
1-(3,4-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7519463
1-(3-fluoro-4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991333
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-1-(5-methylthiophen-2-yl)ethanone
CID 8700798
[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate
CID 71374761
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8700775
2-[2-(4-methoxyphenyl)-4-nitrophenoxy]-N-(2-methylphenyl)acetamide
CID 7991213
N-(2,6-difluorophenyl)-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]acetamide
CID 8700662

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate (CID 22133672) is [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate is COc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate?
The InChIKey is HQCYNYGJTKILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-11-5-2-9(3-6-11)12-8-10(15(18)19)4-7-13(12)21-14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate?
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate has a molecular weight of 289.24 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 22133672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).