ethyl formate;1-(methoxymethyl)-7-nitroindole

C13H16N2O5 — CID 174597081

IUPACethyl formate;1-(methoxymethyl)-7-nitroindole
SMILESCCOC=O.COCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H10N2O3.C3H6O2/c1-15-7-11-6-5-8-3-2-4-9(10(8)11)12(13)14;1-2-5-3-4/h2-6H,7H2,1H3;3H,2H2,1H3
InChIKeyVOVKUPHBEARASO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.33
Rot. Bonds5

About ethyl formate;1-(methoxymethyl)-7-nitroindole

ethyl formate;1-(methoxymethyl)-7-nitroindole (PubChem CID 174597081) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl formate;1-(methoxymethyl)-7-nitroindole.

Molecular Properties

Compound Nameethyl formate;1-(methoxymethyl)-7-nitroindole
PubChem CID174597081
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl formate;1-(methoxymethyl)-7-nitroindole
SMILESCCOC=O.COCn1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H10N2O3.C3H6O2/c1-15-7-11-6-5-8-3-2-4-9(10(8)11)12(13)14;1-2-5-3-4/h2-6H,7H2,1H3;3H,2H2,1H3
InChIKeyVOVKUPHBEARASO-UHFFFAOYSA-N
XLogP2.33
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-(3,3-diethoxypropyl)-7-nitroindole
CID 114936003
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
1-[3-(2-methoxyethoxy)propyl]-7-nitroindole
CID 103413364
1-but-3-enyl-7-nitroindole
CID 114936238
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
1-(3-methylsulfonylpropyl)-7-nitroindole
CID 115874242
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
N,N-dimethyl-4-(7-nitroindol-1-yl)butanamide
CID 114936098
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117

Frequently Asked Questions

What is the IUPAC name of ethyl formate;1-(methoxymethyl)-7-nitroindole?
The IUPAC name of ethyl formate;1-(methoxymethyl)-7-nitroindole (CID 174597081) is ethyl formate;1-(methoxymethyl)-7-nitroindole.
What is the SMILES notation for ethyl formate;1-(methoxymethyl)-7-nitroindole?
The canonical SMILES for ethyl formate;1-(methoxymethyl)-7-nitroindole is CCOC=O.COCn1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of ethyl formate;1-(methoxymethyl)-7-nitroindole?
The InChIKey is VOVKUPHBEARASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3.C3H6O2/c1-15-7-11-6-5-8-3-2-4-9(10(8)11)12(13)14;1-2-5-3-4/h2-6H,7H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;1-(methoxymethyl)-7-nitroindole?
ethyl formate;1-(methoxymethyl)-7-nitroindole has a molecular weight of 280.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;1-(methoxymethyl)-7-nitroindole is sourced from PubChem (CID 174597081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).