ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate

C12H12N2O5 — CID 59745249

IUPACethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCC2=O
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)13-9-5-3-7-8(4-6-10(7)15)11(9)14(17)18/h3,5H,2,4,6H2,1H3,(H,13,16)
InChIKeyVPTSJUAXKUKAID-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.29
Rot. Bonds3

About ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate

ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate (PubChem CID 59745249) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate
PubChem CID59745249
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Nameethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCC2=O
InChIInChI=1S/C12H12N2O5/c1-2-19-12(16)13-9-5-3-7-8(4-6-10(7)15)11(9)14(17)18/h3,5H,2,4,6H2,1H3,(H,13,16)
InChIKeyVPTSJUAXKUKAID-UHFFFAOYSA-N
XLogP2.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate?
The IUPAC name of ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate (CID 59745249) is ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate.
What is the SMILES notation for ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate?
The canonical SMILES for ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate is CCOC(=O)Nc1ccc2c(c1[N+](=O)[O-])CCC2=O.
What is the InChIKey of ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate?
The InChIKey is VPTSJUAXKUKAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-19-12(16)13-9-5-3-7-8(4-6-10(7)15)11(9)14(17)18/h3,5H,2,4,6H2,1H3,(H,13,16).
What are the key properties of ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate?
ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate has a molecular weight of 264.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-nitro-1-oxo-2,3-dihydroinden-5-yl)carbamate is sourced from PubChem (CID 59745249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).