5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine

C8H10BrN3O3S — CID 97227168

IUPAC5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
SMILESC[S@@](=O)CCNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O3S/c1-16(15)3-2-10-8-7(12(13)14)4-6(9)5-11-8/h4-5H,2-3H2,1H3,(H,10,11)/t16-/m1/s1
InChIKeyDHHGXFWMEPMMQN-MRXNPFEDSA-N
MW308.16 g/mol
LogP1.54
Rot. Bonds5

About 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine

5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine (PubChem CID 97227168) has the molecular formula C8H10BrN3O3S and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
PubChem CID97227168
Molecular FormulaC8H10BrN3O3S
Molecular Weight308.16 g/mol
Exact Mass306.96
IUPAC Name5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
SMILESC[S@@](=O)CCNc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10BrN3O3S/c1-16(15)3-2-10-8-7(12(13)14)4-6(9)5-11-8/h4-5H,2-3H2,1H3,(H,10,11)/t16-/m1/s1
InChIKeyDHHGXFWMEPMMQN-MRXNPFEDSA-N
XLogP1.54
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 51.54
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

5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-N-[2-(4-methylpyrazol-1-yl)ethyl]-3-nitropyridin-2-amine
CID 103768236
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
CID 71969227
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567
5-bromo-N-[2-(3-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103768218
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine (CID 97227168) is 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine is C[S@@](=O)CCNc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine?
The InChIKey is DHHGXFWMEPMMQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C8H10BrN3O3S/c1-16(15)3-2-10-8-7(12(13)14)4-6(9)5-11-8/h4-5H,2-3H2,1H3,(H,10,11)/t16-/m1/s1.
What are the key properties of 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine?
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine has a molecular weight of 308.16 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 97227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).