3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine

C10H12BrN3O2S — CID 107268940

IUPAC3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine
SMILESCSC1(CNc2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C10H12BrN3O2S/c1-17-10(2-3-10)6-13-9-8(11)4-7(5-12-9)14(15)16/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeySVABYQAOXSJBKE-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.06
Rot. Bonds5

About 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine

3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine (PubChem CID 107268940) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine
PubChem CID107268940
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine
SMILESCSC1(CNc2ncc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C10H12BrN3O2S/c1-17-10(2-3-10)6-13-9-8(11)4-7(5-12-9)14(15)16/h4-5H,2-3,6H2,1H3,(H,12,13)
InChIKeySVABYQAOXSJBKE-UHFFFAOYSA-N
XLogP3.06
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.06
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

1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261
3-bromo-N-tert-butyl-5-nitropyridin-2-amine
CID 82488870
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
CID 133296922
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-N-(2-methylbut-3-yn-2-yl)-5-nitropyridin-2-amine
CID 79535520
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
2-amino-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridine-3-carboxamide
CID 107299437
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine (CID 107268940) is 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine is CSC1(CNc2ncc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine?
The InChIKey is SVABYQAOXSJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c1-17-10(2-3-10)6-13-9-8(11)4-7(5-12-9)14(15)16/h4-5H,2-3,6H2,1H3,(H,12,13).
What are the key properties of 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine?
3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine has a molecular weight of 318.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 107268940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).