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

C14H13ClN2O2S — CID 81234540

IUPAC2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1ccc(NC2CCc3sc(Cl)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-8-2-3-11(12(6-8)17(18)19)16-10-4-5-13-9(10)7-14(15)20-13/h2-3,6-7,10,16H,4-5H2,1H3
InChIKeyXNDXQTYFLPCUID-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.72
Rot. Bonds3

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

2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (PubChem CID 81234540) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
PubChem CID81234540
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
SMILESCc1ccc(NC2CCc3sc(Cl)cc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-8-2-3-11(12(6-8)17(18)19)16-10-4-5-13-9(10)7-14(15)20-13/h2-3,6-7,10,16H,4-5H2,1H3
InChIKeyXNDXQTYFLPCUID-UHFFFAOYSA-N
XLogP4.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.72
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-(5-chloro-2-methyl-4-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 104667860
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
CID 81251511
5-chloro-N-(5-methyl-2-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 115912374
(6S)-2-methyl-N-(4-methyl-2-nitrophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-amine
CID 97241483
2-chloro-N-(2,4-dibromophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251839
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
2-chloro-N-(2-iodophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252050
2-chloro-N-(2,3-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252677
2-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81246651
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
N-(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)-8-methylquinolin-5-amine
CID 81233746

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The IUPAC name of 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine (CID 81234540) is 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The canonical SMILES for 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is Cc1ccc(NC2CCc3sc(Cl)cc32)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
The InChIKey is XNDXQTYFLPCUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-8-2-3-11(12(6-8)17(18)19)16-10-4-5-13-9(10)7-14(15)20-13/h2-3,6-7,10,16H,4-5H2,1H3.
What are the key properties of 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine?
2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine has a molecular weight of 308.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methyl-2-nitrophenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine is sourced from PubChem (CID 81234540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).