1H-indol-4-yl (4-nitrophenyl) carbonate

C15H10N2O5 — CID 154000024

IUPAC1H-indol-4-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C15H10N2O5/c18-15(21-11-6-4-10(5-7-11)17(19)20)22-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H
InChIKeyVDGOHPVXKZCXAU-UHFFFAOYSA-N
MW298.25 g/mol
LogP3.65
Rot. Bonds3

About 1H-indol-4-yl (4-nitrophenyl) carbonate

1H-indol-4-yl (4-nitrophenyl) carbonate (PubChem CID 154000024) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 1H-indol-4-yl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name1H-indol-4-yl (4-nitrophenyl) carbonate
PubChem CID154000024
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name1H-indol-4-yl (4-nitrophenyl) carbonate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2[nH]ccc12
InChIInChI=1S/C15H10N2O5/c18-15(21-11-6-4-10(5-7-11)17(19)20)22-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H
InChIKeyVDGOHPVXKZCXAU-UHFFFAOYSA-N
XLogP3.65
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 53.65
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'}

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Related Compounds

(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
1-(1H-indol-4-yloxy)-3-(3-nitrophenoxy)propan-2-ol
CID 109413074
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
sodium (4-nitrophenyl) carbonate
CID 172808838
1-(4-nitrophenoxy)-9H-carbazole
CID 150278984

Frequently Asked Questions

What is the IUPAC name of 1H-indol-4-yl (4-nitrophenyl) carbonate?
The IUPAC name of 1H-indol-4-yl (4-nitrophenyl) carbonate (CID 154000024) is 1H-indol-4-yl (4-nitrophenyl) carbonate.
What is the SMILES notation for 1H-indol-4-yl (4-nitrophenyl) carbonate?
The canonical SMILES for 1H-indol-4-yl (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)Oc1cccc2[nH]ccc12.
What is the InChIKey of 1H-indol-4-yl (4-nitrophenyl) carbonate?
The InChIKey is VDGOHPVXKZCXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-15(21-11-6-4-10(5-7-11)17(19)20)22-14-3-1-2-13-12(14)8-9-16-13/h1-9,16H.
What are the key properties of 1H-indol-4-yl (4-nitrophenyl) carbonate?
1H-indol-4-yl (4-nitrophenyl) carbonate has a molecular weight of 298.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-4-yl (4-nitrophenyl) carbonate is sourced from PubChem (CID 154000024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).