N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C15H19BrN2O3 — CID 64864392

IUPACN-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2ccc([N+](=O)[O-])cc2Br)C2CCCOC21
InChIInChI=1S/C15H19BrN2O3/c1-15(2)13(10-4-3-7-21-14(10)15)17-12-6-5-9(18(19)20)8-11(12)16/h5-6,8,10,13-14,17H,3-4,7H2,1-2H3
InChIKeyDMLAAYGNNKVUQK-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.97
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64864392) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64864392
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(Nc2ccc([N+](=O)[O-])cc2Br)C2CCCOC21
InChIInChI=1S/C15H19BrN2O3/c1-15(2)13(10-4-3-7-21-14(10)15)17-12-6-5-9(18(19)20)8-11(12)16/h5-6,8,10,13-14,17H,3-4,7H2,1-2H3
InChIKeyDMLAAYGNNKVUQK-UHFFFAOYSA-N
XLogP3.97
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
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-bromo-2-methylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863786
4-bromo-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]benzonitrile
CID 107797663
N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide
CID 136546325
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-3-methylphenol
CID 64863449
N-(2-bromo-3-chlorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 103477931
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404
N-(2-bromo-4-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083383
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
N-(4-bromo-2,6-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64862658
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylpyridin-3-amine
CID 79042063

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64864392) is N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(Nc2ccc([N+](=O)[O-])cc2Br)C2CCCOC21.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is DMLAAYGNNKVUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-15(2)13(10-4-3-7-21-14(10)15)17-12-6-5-9(18(19)20)8-11(12)16/h5-6,8,10,13-14,17H,3-4,7H2,1-2H3.
What are the key properties of N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 355.23 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64864392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).