methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate

C13H14N2O5 — CID 165178718

IUPACmethyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])CCN2C1COC1
InChIInChI=1S/C13H14N2O5/c1-19-13(16)10-5-11-8(4-12(10)15(17)18)2-3-14(11)9-6-20-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyVTPGECMKFDMWCE-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.14
Rot. Bonds3

About methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate

methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate (PubChem CID 165178718) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
PubChem CID165178718
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1[N+](=O)[O-])CCN2C1COC1
InChIInChI=1S/C13H14N2O5/c1-19-13(16)10-5-11-8(4-12(10)15(17)18)2-3-14(11)9-6-20-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyVTPGECMKFDMWCE-UHFFFAOYSA-N
XLogP1.14
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
methyl 4-fluoro-2-nitro-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]benzoate
CID 176888799
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
CID 175374876
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 5-(3,3-difluoropyrrolidin-1-yl)-4-fluoro-2-nitrobenzoate
CID 170630233
methyl 2-nitro-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 58964531
methyl 5-[(1-methyl-2,3-dihydroindol-6-yl)amino]-2-nitrobenzoate
CID 133435607
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 5-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-nitrobenzoate
CID 133422285
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 5-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 133285144

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate (CID 165178718) is methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate is COC(=O)c1cc2c(cc1[N+](=O)[O-])CCN2C1COC1.
What is the InChIKey of methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate?
The InChIKey is VTPGECMKFDMWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-19-13(16)10-5-11-8(4-12(10)15(17)18)2-3-14(11)9-6-20-7-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate?
methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 165178718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).