6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

C14H18N2O2 — CID 133341058

IUPAC6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1cc([N+](=O)[O-])ccc1N1CC2C(C1)C2(C)C
InChIInChI=1S/C14H18N2O2/c1-9-6-10(16(17)18)4-5-13(9)15-7-11-12(8-15)14(11,2)3/h4-6,11-12H,7-8H2,1-3H3
InChIKeyPRZSEQBJYZIHNN-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.00
Rot. Bonds2

About 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane

6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 133341058) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID133341058
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
SMILESCc1cc([N+](=O)[O-])ccc1N1CC2C(C1)C2(C)C
InChIInChI=1S/C14H18N2O2/c1-9-6-10(16(17)18)4-5-13(9)15-7-11-12(8-15)14(11,2)3/h4-6,11-12H,7-8H2,1-3H3
InChIKeyPRZSEQBJYZIHNN-UHFFFAOYSA-N
XLogP3.00
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
1-(2-methyl-5-nitrophenyl)azetidin-3-amine
CID 65249583
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
1-[4-(2-methyl-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315768
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane (CID 133341058) is 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane is Cc1cc([N+](=O)[O-])ccc1N1CC2C(C1)C2(C)C.
What is the InChIKey of 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is PRZSEQBJYZIHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9-6-10(16(17)18)4-5-13(9)15-7-11-12(8-15)14(11,2)3/h4-6,11-12H,7-8H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane?
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 246.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 133341058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).