ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

C12H17NO4 — CID 102322917

IUPACethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=CC2CCCC2C([N+](=O)[O-])C1
InChIInChI=1S/C12H17NO4/c1-2-17-12(14)9-6-8-4-3-5-10(8)11(7-9)13(15)16/h6,8,10-11H,2-5,7H2,1H3
InChIKeyWVMGFJLPEREKOU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.94
Rot. Bonds3

About ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate

ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (PubChem CID 102322917) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
PubChem CID102322917
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
SMILESCCOC(=O)C1=CC2CCCC2C([N+](=O)[O-])C1
InChIInChI=1S/C12H17NO4/c1-2-17-12(14)9-6-8-4-3-5-10(8)11(7-9)13(15)16/h6,8,10-11H,2-5,7H2,1H3
InChIKeyWVMGFJLPEREKOU-UHFFFAOYSA-N
XLogP1.94
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl (3aR,7R,7aR)-7-amino-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate
CID 102322919
ethyl (3R,4R,5S)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219475
ethyl (3R,4R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219480
ethyl (3R,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219481
ethyl (3S,4R,5R)-4-tert-butyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 58219504
ethyl (3R,4R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324167
ethyl (3R,4R,5R)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 90324197
ethyl (3R,4R,5S)-4-methyl-5-nitro-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 153659818
methyl (1R,4S)-3-(4-nitrobutyl)bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 10729416
Ethyl 5-(1-nitroethyl)cyclopentene-1-carboxylate
CID 10889233
Ethyl 5-(1-nitropropyl)cyclopentene-1-carboxylate
CID 10966226
Ethyl 6-(1-nitroethyl)cyclohexene-1-carboxylate
CID 11053370

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The IUPAC name of ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate (CID 102322917) is ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate.
What is the SMILES notation for ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The canonical SMILES for ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is CCOC(=O)C1=CC2CCCC2C([N+](=O)[O-])C1.
What is the InChIKey of ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
The InChIKey is WVMGFJLPEREKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-12(14)9-6-8-4-3-5-10(8)11(7-9)13(15)16/h6,8,10-11H,2-5,7H2,1H3.
What are the key properties of ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate?
ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-2,3,3a,6,7,7a-hexahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 102322917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).