N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

C12H15N3O2 — CID 63077105

IUPACN-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCc1c(NC2C3CNCC32)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-7-10(3-2-4-11(7)15(16)17)14-12-8-5-13-6-9(8)12/h2-4,8-9,12-14H,5-6H2,1H3
InChIKeySYWQKUSLSMZKAE-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.53
Rot. Bonds3

About N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 63077105) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID63077105
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCc1c(NC2C3CNCC32)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O2/c1-7-10(3-2-4-11(7)15(16)17)14-12-8-5-13-6-9(8)12/h2-4,8-9,12-14H,5-6H2,1H3
InChIKeySYWQKUSLSMZKAE-UHFFFAOYSA-N
XLogP1.53
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599074
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-ethylcyclohexyl)-2-methyl-3-nitroaniline
CID 63541805
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-(3-azabicyclo[3.1.0]hexan-6-yl)-8-nitroquinolin-5-amine
CID 43599066
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
CID 79859590
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
4-methyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114697177
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
2-methyl-N-(2-methylsulfonylcyclopentyl)-3-nitroaniline
CID 65043985

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 63077105) is N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is Cc1c(NC2C3CNCC32)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is SYWQKUSLSMZKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7-10(3-2-4-11(7)15(16)17)14-12-8-5-13-6-9(8)12/h2-4,8-9,12-14H,5-6H2,1H3.
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 233.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 63077105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).