2-(cyclopentylsulfanylmethyl)-4-nitroaniline

C12H16N2O2S — CID 63115900

IUPAC2-(cyclopentylsulfanylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CSC1CCCC1
InChIInChI=1S/C12H16N2O2S/c13-12-6-5-10(14(15)16)7-9(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8,13H2
InChIKeyDKKVMBQUZBZVCT-UHFFFAOYSA-N
MW252.34 g/mol
LogP3.35
Rot. Bonds4

About 2-(cyclopentylsulfanylmethyl)-4-nitroaniline

2-(cyclopentylsulfanylmethyl)-4-nitroaniline (PubChem CID 63115900) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-4-nitroaniline
PubChem CID63115900
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-(cyclopentylsulfanylmethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CSC1CCCC1
InChIInChI=1S/C12H16N2O2S/c13-12-6-5-10(14(15)16)7-9(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8,13H2
InChIKeyDKKVMBQUZBZVCT-UHFFFAOYSA-N
XLogP3.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375
2-cyclopentyl-4-nitroaniline
CID 68656772
N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
CID 63484994
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
4-nitro-2-propylaniline
CID 21492038
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-4-nitroaniline?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-4-nitroaniline (CID 63115900) is 2-(cyclopentylsulfanylmethyl)-4-nitroaniline.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-4-nitroaniline?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1CSC1CCCC1.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-4-nitroaniline?
The InChIKey is DKKVMBQUZBZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c13-12-6-5-10(14(15)16)7-9(12)8-17-11-3-1-2-4-11/h5-7,11H,1-4,8,13H2.
What are the key properties of 2-(cyclopentylsulfanylmethyl)-4-nitroaniline?
2-(cyclopentylsulfanylmethyl)-4-nitroaniline has a molecular weight of 252.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-4-nitroaniline is sourced from PubChem (CID 63115900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).