(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate

C22H18N2O9 — CID 140565227

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
SMILESCOc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H18N2O9/c1-30-20-10-15(18(24(28)29)12-21(20)31-2)13-32-22(25)33-19-9-8-16(23(26)27)11-17(19)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyJPPORFVJIGCSMN-UHFFFAOYSA-N
MW454.39 g/mol
LogP4.90
Rot. Bonds8

About (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate

(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate (PubChem CID 140565227) has the molecular formula C22H18N2O9 and a molecular weight of 454.39 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
PubChem CID140565227
Molecular FormulaC22H18N2O9
Molecular Weight454.39 g/mol
Exact Mass454.10
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
SMILESCOc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H18N2O9/c1-30-20-10-15(18(24(28)29)12-21(20)31-2)13-32-22(25)33-19-9-8-16(23(26)27)11-17(19)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3
InChIKeyJPPORFVJIGCSMN-UHFFFAOYSA-N
XLogP4.90
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
CID 102075977
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
4-nitro-1-[(4-nitro-2-phenylphenyl)methoxymethyl]-2-phenylbenzene
CID 88772999
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
CID 126681123
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
CID 3599416
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate (CID 140565227) is (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate is COc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2-c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate?
The InChIKey is JPPORFVJIGCSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O9/c1-30-20-10-15(18(24(28)29)12-21(20)31-2)13-32-22(25)33-19-9-8-16(23(26)27)11-17(19)14-6-4-3-5-7-14/h3-12H,13H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate?
(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate has a molecular weight of 454.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate is sourced from PubChem (CID 140565227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).