N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

C12H15N3O2 — CID 43599074

IUPACN-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCc1ccc(NC2C3CNCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O2/c1-7-2-3-10(11(4-7)15(16)17)14-12-8-5-13-6-9(8)12/h2-4,8-9,12-14H,5-6H2,1H3
InChIKeyNPVKLRWHXIQVOR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.53
Rot. Bonds3

About N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine

N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 43599074) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID43599074
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
SMILESCc1ccc(NC2C3CNCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O2/c1-7-2-3-10(11(4-7)15(16)17)14-12-8-5-13-6-9(8)12/h2-4,8-9,12-14H,5-6H2,1H3
InChIKeyNPVKLRWHXIQVOR-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-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
N-(2-methyl-3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 63077105
N-(3-azabicyclo[3.1.0]hexan-6-yl)-5-methyl-2-nitrobenzamide
CID 65460445
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
2-[2-(4-methyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496300
[2-(4-methyl-2-nitroanilino)cyclohexyl]methanol
CID 103846647
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine (CID 43599074) is N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is Cc1ccc(NC2C3CNCC32)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is NPVKLRWHXIQVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7-2-3-10(11(4-7)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-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine?
N-(4-methyl-2-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-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 43599074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).