methyl (6-nitro-1H-indol-3-yl) carbonate

C10H8N2O5 — CID 57207350

IUPACmethyl (6-nitro-1H-indol-3-yl) carbonate
SMILESCOC(=O)Oc1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N2O5/c1-16-10(13)17-9-5-11-8-4-6(12(14)15)2-3-7(8)9/h2-5,11H,1H3
InChIKeyKWLCSUNJQFTOSZ-UHFFFAOYSA-N
MW236.18 g/mol
LogP2.22
Rot. Bonds2

About methyl (6-nitro-1H-indol-3-yl) carbonate

methyl (6-nitro-1H-indol-3-yl) carbonate (PubChem CID 57207350) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is methyl (6-nitro-1H-indol-3-yl) carbonate.

Molecular Properties

Compound Namemethyl (6-nitro-1H-indol-3-yl) carbonate
PubChem CID57207350
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Namemethyl (6-nitro-1H-indol-3-yl) carbonate
SMILESCOC(=O)Oc1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C10H8N2O5/c1-16-10(13)17-9-5-11-8-4-6(12(14)15)2-3-7(8)9/h2-5,11H,1H3
InChIKeyKWLCSUNJQFTOSZ-UHFFFAOYSA-N
XLogP2.22
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 52.22
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'}

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Related Compounds

methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
3-bromo-6-nitro-1H-indole
CID 14707934
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
(6-nitro-4-oxo-1H-quinolin-3-yl) hydrogen carbonate
CID 70515512
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 600253
3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
CID 63834645
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614

Frequently Asked Questions

What is the IUPAC name of methyl (6-nitro-1H-indol-3-yl) carbonate?
The IUPAC name of methyl (6-nitro-1H-indol-3-yl) carbonate (CID 57207350) is methyl (6-nitro-1H-indol-3-yl) carbonate.
What is the SMILES notation for methyl (6-nitro-1H-indol-3-yl) carbonate?
The canonical SMILES for methyl (6-nitro-1H-indol-3-yl) carbonate is COC(=O)Oc1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl (6-nitro-1H-indol-3-yl) carbonate?
The InChIKey is KWLCSUNJQFTOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-16-10(13)17-9-5-11-8-4-6(12(14)15)2-3-7(8)9/h2-5,11H,1H3.
What are the key properties of methyl (6-nitro-1H-indol-3-yl) carbonate?
methyl (6-nitro-1H-indol-3-yl) carbonate has a molecular weight of 236.18 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6-nitro-1H-indol-3-yl) carbonate is sourced from PubChem (CID 57207350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).