[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate

C18H10NO8- — CID 71403886

IUPAC[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate
SMILESO=C([O-])OC(c1ccc([N+](=O)[O-])cc1)c1ccc(O)c2c1C(=O)C=CC2=O
InChIInChI=1S/C18H11NO8/c20-12-7-8-14(22)16-13(21)6-5-11(15(12)16)17(27-18(23)24)9-1-3-10(4-2-9)19(25)26/h1-8,17,21H,(H,23,24)/p-1
InChIKeyURIKVUXKDUBSHY-UHFFFAOYSA-M
MW368.28 g/mol
LogP1.68
Rot. Bonds4

About [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate

[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate (PubChem CID 71403886) has the molecular formula C18H10NO8- and a molecular weight of 368.28 g/mol. Its IUPAC name is [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate.

Molecular Properties

Compound Name[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate
PubChem CID71403886
Molecular FormulaC18H10NO8-
Molecular Weight368.28 g/mol
Exact Mass368.04
IUPAC Name[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate
SMILESO=C([O-])OC(c1ccc([N+](=O)[O-])cc1)c1ccc(O)c2c1C(=O)C=CC2=O
InChIInChI=1S/C18H11NO8/c20-12-7-8-14(22)16-13(21)6-5-11(15(12)16)17(27-18(23)24)9-1-3-10(4-2-9)19(25)26/h1-8,17,21H,(H,23,24)/p-1
InChIKeyURIKVUXKDUBSHY-UHFFFAOYSA-M
XLogP1.68
TPSA146.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (4-nitrophenyl) carbonate
CID 172808838
2-(4-nitrophenyl)butanedioate
CID 4632512
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
bis(4-nitrophenyl)methanol
CID 12768612
[nitrooxy-(4-nitrophenyl)methyl] nitrate
CID 15731305
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] N-(4-nitrophenyl)carbamate
CID 46191195
(2S)-3-methyl-2-(4-nitrophenyl)butanoate
CID 6953073
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303

Frequently Asked Questions

What is the IUPAC name of [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate?
The IUPAC name of [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate (CID 71403886) is [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate.
What is the SMILES notation for [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate?
The canonical SMILES for [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate is O=C([O-])OC(c1ccc([N+](=O)[O-])cc1)c1ccc(O)c2c1C(=O)C=CC2=O.
What is the InChIKey of [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate?
The InChIKey is URIKVUXKDUBSHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11NO8/c20-12-7-8-14(22)16-13(21)6-5-11(15(12)16)17(27-18(23)24)9-1-3-10(4-2-9)19(25)26/h1-8,17,21H,(H,23,24)/p-1.
What are the key properties of [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate?
[(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate has a molecular weight of 368.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-5,8-dioxonaphthalen-1-yl)-(4-nitrophenyl)methyl] carbonate is sourced from PubChem (CID 71403886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).