N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine

C15H21N3O3 — CID 133340148

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc(N(C)C2C3CCOC3C2(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-9-7-12(16-8-11(9)18(19)20)17(4)13-10-5-6-21-14(10)15(13,2)3/h7-8,10,13-14H,5-6H2,1-4H3
InChIKeyYZHCXIQUYNCHJT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.55
Rot. Bonds3

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine (PubChem CID 133340148) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
PubChem CID133340148
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc(N(C)C2C3CCOC3C2(C)C)ncc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-9-7-12(16-8-11(9)18(19)20)17(4)13-10-5-6-21-14(10)15(13,2)3/h7-8,10,13-14H,5-6H2,1-4H3
InChIKeyYZHCXIQUYNCHJT-UHFFFAOYSA-N
XLogP2.55
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine (CID 133340148) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine is Cc1cc(N(C)C2C3CCOC3C2(C)C)ncc1[N+](=O)[O-].
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine?
The InChIKey is YZHCXIQUYNCHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-7-12(16-8-11(9)18(19)20)17(4)13-10-5-6-21-14(10)15(13,2)3/h7-8,10,13-14H,5-6H2,1-4H3.
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine has a molecular weight of 291.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N,4-dimethyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133340148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).