N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine

C13H16BrN3O2 — CID 104508020

IUPACN-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CC3CCC2C3)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-7-11(17(18)19)6-15-13(12(7)14)16-10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,15,16)
InChIKeyGFVUTEBWFYNEJI-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.66
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine

N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine (PubChem CID 104508020) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
PubChem CID104508020
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CC3CCC2C3)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-7-11(17(18)19)6-15-13(12(7)14)16-10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,15,16)
InChIKeyGFVUTEBWFYNEJI-UHFFFAOYSA-N
XLogP3.66
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.66
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

3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104576505
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
CID 104576469
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-2-cyclopropylpropane-1,2-diamine
CID 104508299
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine (CID 104508020) is N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2CC3CCC2C3)c1Br.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine?
The InChIKey is GFVUTEBWFYNEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-11(17(18)19)6-15-13(12(7)14)16-10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,15,16).
What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine?
N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine has a molecular weight of 326.19 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104508020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).