4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide

C12H17ClN2O4S — CID 144790086

IUPAC4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide
SMILESCC1(C)CCCS1(=O)=O.Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5ClN2O2.C6H12O2S/c7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5-9(6,7)8/h1-3H,8H2;3-5H2,1-2H3
InChIKeyMLFCSYMCWTYEBD-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.80
Rot. Bonds1

About 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide

4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide (PubChem CID 144790086) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide.

Molecular Properties

Compound Name4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide
PubChem CID144790086
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide
SMILESCC1(C)CCCS1(=O)=O.Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5ClN2O2.C6H12O2S/c7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5-9(6,7)8/h1-3H,8H2;3-5H2,1-2H3
InChIKeyMLFCSYMCWTYEBD-UHFFFAOYSA-N
XLogP2.80
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

4-chloro-2-nitroaniline
CID 6979
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-[(4-chlorophenyl)-piperidin-1-ylmethyl]-2-nitroaniline
CID 86055139
4-(4-methyl-1-bicyclo[2.2.2]octanyl)-2-nitroaniline
CID 58449480
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
1-(5-chloro-2-nitrophenyl)cyclopropan-1-amine
CID 130545850
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560
4-amino-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 60629488
5-chloro-N-(1-methylcyclohexyl)-2-nitrobenzamide
CID 61216845
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide?
The IUPAC name of 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide (CID 144790086) is 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide.
What is the SMILES notation for 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide?
The canonical SMILES for 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide is CC1(C)CCCS1(=O)=O.Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide?
The InChIKey is MLFCSYMCWTYEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O2.C6H12O2S/c7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5-9(6,7)8/h1-3H,8H2;3-5H2,1-2H3.
What are the key properties of 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide?
4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide has a molecular weight of 320.80 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitroaniline;2,2-dimethylthiolane 1,1-dioxide is sourced from PubChem (CID 144790086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).