N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine

C12H13ClN2O2S — CID 141428223

IUPACN-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC1CC2(CSC2)C1
InChIInChI=1S/C12H13ClN2O2S/c13-8-1-2-10(11(3-8)15(16)17)14-9-4-12(5-9)6-18-7-12/h1-3,9,14H,4-7H2
InChIKeyCQHQLXARUUWXSF-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.56
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine

N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine (PubChem CID 141428223) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
PubChem CID141428223
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
SMILESO=[N+]([O-])c1cc(Cl)ccc1NC1CC2(CSC2)C1
InChIInChI=1S/C12H13ClN2O2S/c13-8-1-2-10(11(3-8)15(16)17)14-9-4-12(5-9)6-18-7-12/h1-3,9,14H,4-7H2
InChIKeyCQHQLXARUUWXSF-UHFFFAOYSA-N
XLogP3.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.56
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

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4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
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N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
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N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
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N-(4-bromo-2-nitrophenyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
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N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
CID 160654676

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine (CID 141428223) is N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine is O=[N+]([O-])c1cc(Cl)ccc1NC1CC2(CSC2)C1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine?
The InChIKey is CQHQLXARUUWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c13-8-1-2-10(11(3-8)15(16)17)14-9-4-12(5-9)6-18-7-12/h1-3,9,14H,4-7H2.
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine?
N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine has a molecular weight of 284.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 141428223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).