1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine

C12H17N3O2S — CID 114121297

IUPAC1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
SMILESCSC1CCCC1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H17N3O2S/c1-18-12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4,13H2,1H3
InChIKeyUCNDQLWDZXDAJK-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.87
Rot. Bonds4

About 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine

1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine (PubChem CID 114121297) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
PubChem CID114121297
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine
SMILESCSC1CCCC1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C12H17N3O2S/c1-18-12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4,13H2,1H3
InChIKeyUCNDQLWDZXDAJK-UHFFFAOYSA-N
XLogP2.87
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
3-(2-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106251715
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
CID 114123762
4-N-(2-methylsulfanylcyclopentyl)-5-nitropyrimidine-4,6-diamine
CID 114122156
2-hydrazinyl-5-nitroaniline
CID 130769325
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750
4-nitro-1-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62506812

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine (CID 114121297) is 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine is CSC1CCCC1Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is UCNDQLWDZXDAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18-12-4-2-3-11(12)14-10-6-5-8(15(16)17)7-9(10)13/h5-7,11-12,14H,2-4,13H2,1H3.
What are the key properties of 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine?
1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 267.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylsulfanylcyclopentyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 114121297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).