8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one

C24H23NO4 — CID 167700883

IUPAC8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one
SMILESO=C1CCc2cc3c(c([N+](=O)[O-])c21)CCC3.O=C1CCc2cc3c(cc21)CCC3
InChIInChI=1S/C12H11NO3.C12H12O/c14-10-5-4-8-6-7-2-1-3-9(7)12(11(8)10)13(15)16;13-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h6H,1-5H2;6-7H,1-5H2
InChIKeyYJHAKMCRPUVLRL-UHFFFAOYSA-N
MW389.45 g/mol
LogP4.52
Rot. Bonds1

About 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one

8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one (PubChem CID 167700883) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one.

Molecular Properties

Compound Name8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one
PubChem CID167700883
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one
SMILESO=C1CCc2cc3c(c([N+](=O)[O-])c21)CCC3.O=C1CCc2cc3c(cc21)CCC3
InChIInChI=1S/C12H11NO3.C12H12O/c14-10-5-4-8-6-7-2-1-3-9(7)12(11(8)10)13(15)16;13-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h6H,1-5H2;6-7H,1-5H2
InChIKeyYJHAKMCRPUVLRL-UHFFFAOYSA-N
XLogP4.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one?
The IUPAC name of 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one (CID 167700883) is 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one.
What is the SMILES notation for 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one?
The canonical SMILES for 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one is O=C1CCc2cc3c(c([N+](=O)[O-])c21)CCC3.O=C1CCc2cc3c(cc21)CCC3.
What is the InChIKey of 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one?
The InChIKey is YJHAKMCRPUVLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3.C12H12O/c14-10-5-4-8-6-7-2-1-3-9(7)12(11(8)10)13(15)16;13-12-5-4-10-6-8-2-1-3-9(8)7-11(10)12/h6H,1-5H2;6-7H,1-5H2.
What are the key properties of 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one?
8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one has a molecular weight of 389.45 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one is sourced from PubChem (CID 167700883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).