(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

C10H17NO2 — CID 154519698

IUPAC(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESO=[N+]([O-])CC1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C10H17NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h8-10H,1-7H2/t8?,9-,10+
InChIKeyAKUFMYHFQFPWTI-PBINXNQUSA-N
MW183.25 g/mol
LogP2.48
Rot. Bonds2

About (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene

(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (PubChem CID 154519698) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.

Molecular Properties

Compound Name(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
PubChem CID154519698
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
SMILESO=[N+]([O-])CC1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C10H17NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h8-10H,1-7H2/t8?,9-,10+
InChIKeyAKUFMYHFQFPWTI-PBINXNQUSA-N
XLogP2.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.48
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'}

Analyze (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene with MolForge

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Related Compounds

nitromethylcycloheptane
CID 15584171
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095
1-methyl-4-(nitromethyl)piperidine
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(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
(1R,6S)-bicyclo[4.1.0]heptane
CID 638054
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
2-[(3R)-3-cyclopentylcyclohexyl]ethanol
CID 163418407
(3-cyclohexylcyclopentyl)methanamine
CID 83636273
2-nitroethylcyclohexane
CID 11126523
(3-ethylcyclopentyl)cyclohexane
CID 142208206

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The IUPAC name of (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene (CID 154519698) is (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene.
What is the SMILES notation for (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The canonical SMILES for (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is O=[N+]([O-])CC1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
The InChIKey is AKUFMYHFQFPWTI-PBINXNQUSA-N. The full InChI is InChI=1S/C10H17NO2/c12-11(13)7-8-5-9-3-1-2-4-10(9)6-8/h8-10H,1-7H2/t8?,9-,10+.
What are the key properties of (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene?
(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene has a molecular weight of 183.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene is sourced from PubChem (CID 154519698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).