1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane

C12H23NO2 — CID 67698310

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
SMILESC1CCC2CCCCC2C1.CC[N+](=O)[O-]
InChIInChI=1S/C10H18.C2H5NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-3(4)5/h9-10H,1-8H2;2H2,1H3
InChIKeyWSEMXLKDLAHJED-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.65
Rot. Bonds1

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane (PubChem CID 67698310) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
PubChem CID67698310
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
SMILESC1CCC2CCCCC2C1.CC[N+](=O)[O-]
InChIInChI=1S/C10H18.C2H5NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-3(4)5/h9-10H,1-8H2;2H2,1H3
InChIKeyWSEMXLKDLAHJED-UHFFFAOYSA-N
XLogP3.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane (CID 67698310) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane is C1CCC2CCCCC2C1.CC[N+](=O)[O-].
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane?
The InChIKey is WSEMXLKDLAHJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C2H5NO2/c1-2-6-10-8-4-3-7-9(10)5-1;1-2-3(4)5/h9-10H,1-8H2;2H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane has a molecular weight of 213.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane is sourced from PubChem (CID 67698310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).