7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene

C17H23NO4 — CID 70623059

IUPAC7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene
SMILESCCCOc1cc(C=C[N+](=O)[O-])c2c(c1OCCC)CCC2
InChIInChI=1S/C17H23NO4/c1-3-10-21-16-12-13(8-9-18(19)20)14-6-5-7-15(14)17(16)22-11-4-2/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyASZRFUOPBLFHEA-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.00
Rot. Bonds8

About 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene

7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene (PubChem CID 70623059) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene
PubChem CID70623059
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene
SMILESCCCOc1cc(C=C[N+](=O)[O-])c2c(c1OCCC)CCC2
InChIInChI=1S/C17H23NO4/c1-3-10-21-16-12-13(8-9-18(19)20)14-6-5-7-15(14)17(16)22-11-4-2/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyASZRFUOPBLFHEA-UHFFFAOYSA-N
XLogP4.00
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.00
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

1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
CID 55017468
5-methyl-6-(2-nitroethenyl)-2,3-dihydro-1H-indene
CID 131880139
4-[(E)-2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]-2,5-dipropoxybenzaldehyde
CID 101039108
1-ethenyl-2-methyl-4-nitro-5-propoxybenzene
CID 67071026
1,2,3,4,5-pentapropoxybenzene
CID 91365553
1-bromo-5-ethoxy-4-methoxy-2-[(E)-2-nitroethenyl]benzene
CID 6182368
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 19170401
2-[2-ethoxy-6-[(Z)-2-nitroethenyl]phenoxy]acetate
CID 7476954
methyl 3,4,5-tripropoxybenzoate
CID 19820325

Frequently Asked Questions

What is the IUPAC name of 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene?
The IUPAC name of 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene (CID 70623059) is 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene.
What is the SMILES notation for 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene?
The canonical SMILES for 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene is CCCOc1cc(C=C[N+](=O)[O-])c2c(c1OCCC)CCC2.
What is the InChIKey of 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene?
The InChIKey is ASZRFUOPBLFHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-10-21-16-12-13(8-9-18(19)20)14-6-5-7-15(14)17(16)22-11-4-2/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene?
7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene has a molecular weight of 305.37 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-nitroethenyl)-4,5-dipropoxy-2,3-dihydro-1H-indene is sourced from PubChem (CID 70623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).