2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

C14H12Cl2N2O2S — CID 104667860

IUPAC2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H12Cl2N2O2S/c1-7-4-12(18(19)20)9(15)6-11(7)17-10-2-3-13-8(10)5-14(16)21-13/h4-6,10,17H,2-3H2,1H3
InChIKeyGEGIEQPDKOICCK-UHFFFAOYSA-N
MW343.24 g/mol
LogP5.37
Rot. Bonds3

About 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine

2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 104667860) has the molecular formula C14H12Cl2N2O2S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID104667860
Molecular FormulaC14H12Cl2N2O2S
Molecular Weight343.24 g/mol
Exact Mass342.00
IUPAC Name2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC1CCc2sc(Cl)cc21
InChIInChI=1S/C14H12Cl2N2O2S/c1-7-4-12(18(19)20)9(15)6-11(7)17-10-2-3-13-8(10)5-14(16)21-13/h4-6,10,17H,2-3H2,1H3
InChIKeyGEGIEQPDKOICCK-UHFFFAOYSA-N
XLogP5.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.24
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81234540
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
N-(5-chloro-2-methyl-4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine
CID 102774228
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
CID 81251511
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
2-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81246651
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
2-chloro-N-(2,3-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252677
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 104667860) is 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Cc1cc([N+](=O)[O-])c(Cl)cc1NC1CCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is GEGIEQPDKOICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2S/c1-7-4-12(18(19)20)9(15)6-11(7)17-10-2-3-13-8(10)5-14(16)21-13/h4-6,10,17H,2-3H2,1H3.
What are the key properties of 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 343.24 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 104667860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).