3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine

C9H12ClN3O2S — CID 103679906

IUPAC3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
SMILESCSCCCNc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2S/c1-16-4-2-3-11-9-8(10)5-7(6-12-9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyMIPLDMRJYSQYDM-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.81
Rot. Bonds6

About 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine

3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine (PubChem CID 103679906) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
PubChem CID103679906
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine
SMILESCSCCCNc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H12ClN3O2S/c1-16-4-2-3-11-9-8(10)5-7(6-12-9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyMIPLDMRJYSQYDM-UHFFFAOYSA-N
XLogP2.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-methylsulfinylpropyl)-5-nitropyridin-2-amine
CID 113238811
3-chloro-5-nitro-N-(4,4,4-trifluorobutyl)pyridin-2-amine
CID 113245601
2-(5-methylsulfanylpentylamino)-5-nitropyridine-3-carbonitrile
CID 104925608
3-chloro-5-nitro-N-[(E)-pent-3-enyl]pyridin-2-amine
CID 103679882
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2-(2-methylsulfanylethylamino)-5-nitropyridine-3-carbonitrile
CID 60677777
2-chloro-N-(4-methylsulfanylbutyl)-5-nitroaniline
CID 103087579
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793
1-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-ethylpentan-2-ol
CID 103679852
3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
CID 133380325
3-chloro-N-(3-methoxy-2-methylpropyl)-5-nitropyridin-2-amine
CID 113238783

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine (CID 103679906) is 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine is CSCCCNc1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine?
The InChIKey is MIPLDMRJYSQYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-16-4-2-3-11-9-8(10)5-7(6-12-9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine?
3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine has a molecular weight of 261.73 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylsulfanylpropyl)-5-nitropyridin-2-amine is sourced from PubChem (CID 103679906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).