2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol

C10H17NO3 — CID 21358749

IUPAC2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol
SMILESO=[N+]([O-])CC1(O)CC2CCCCC2C1
InChIInChI=1S/C10H17NO3/c12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10/h8-9,12H,1-7H2
InChIKeyMENJQAKKWVWDKA-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.59
Rot. Bonds2

About 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol

2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol (PubChem CID 21358749) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol.

Molecular Properties

Compound Name2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol
PubChem CID21358749
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol
SMILESO=[N+]([O-])CC1(O)CC2CCCCC2C1
InChIInChI=1S/C10H17NO3/c12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10/h8-9,12H,1-7H2
InChIKeyMENJQAKKWVWDKA-UHFFFAOYSA-N
XLogP1.59
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095
2-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 5016583
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59649291
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 10255676
2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ol
CID 83905171
(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 154519698
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid
CID 68529141
2-[(3aR,7aS)-2-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid;(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol;[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] acetate;(3aR,7aS)-2-(nitromethylidene)-1,3,3a,4,5,6,7,7a-octahydroindene;(3aR,7aS)-spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,4'-pyrrolidine]-2'-one;ethyl 2-[(3aR,7aS)-2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetate;hydrochloride
CID 157296549
nitromethylcycloheptane
CID 15584171
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
3-cyclopropyl-1-(oxan-4-ylmethyl)cyclohexan-1-ol
CID 65154108

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol?
The IUPAC name of 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol (CID 21358749) is 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol.
What is the SMILES notation for 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol?
The canonical SMILES for 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol is O=[N+]([O-])CC1(O)CC2CCCCC2C1.
What is the InChIKey of 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol?
The InChIKey is MENJQAKKWVWDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-10(7-11(13)14)5-8-3-1-2-4-9(8)6-10/h8-9,12H,1-7H2.
What are the key properties of 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol?
2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol has a molecular weight of 199.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol is sourced from PubChem (CID 21358749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).