3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine

C13H16BrN3O3 — CID 104576505

IUPAC3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCOC2C2CC2)c1Br
InChIInChI=1S/C13H16BrN3O3/c1-7-10(17(18)19)6-15-13(11(7)14)16-9-4-5-20-12(9)8-2-3-8/h6,8-9,12H,2-5H2,1H3,(H,15,16)
InChIKeySDMDRWOAYUVBGR-UHFFFAOYSA-N
MW342.19 g/mol
LogP3.04
Rot. Bonds4

About 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104576505) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104576505
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
SMILESCc1c([N+](=O)[O-])cnc(NC2CCOC2C2CC2)c1Br
InChIInChI=1S/C13H16BrN3O3/c1-7-10(17(18)19)6-15-13(11(7)14)16-9-4-5-20-12(9)8-2-3-8/h6,8-9,12H,2-5H2,1H3,(H,15,16)
InChIKeySDMDRWOAYUVBGR-UHFFFAOYSA-N
XLogP3.04
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-cyclopropyloxolan-3-yl)-5-methyl-3-nitropyridin-2-amine
CID 103863939
N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508020
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
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]-2,2-dimethylcyclobutan-1-ol
CID 114630234
N-(2-cyclopropyloxolan-3-yl)-6-methyl-5-nitropyridin-2-amine
CID 103864059
N-(2-cyclopropyloxolan-3-yl)-6-methoxy-3-nitropyridin-2-amine
CID 103863968
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
CID 104576469
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine (CID 104576505) is 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine is Cc1c([N+](=O)[O-])cnc(NC2CCOC2C2CC2)c1Br.
What is the InChIKey of 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is SDMDRWOAYUVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-7-10(17(18)19)6-15-13(11(7)14)16-9-4-5-20-12(9)8-2-3-8/h6,8-9,12H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 342.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104576505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).