3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline

C15H16Cl2N4O4S — CID 87210776

IUPAC3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(N)c([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O2S.C6H5ClN2O2/c1-5(2)15-9-4-7(11)8(12(13)14)3-6(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h3-5H,11H2,1-2H3;1-3H,8H2
InChIKeyWBGJSCSNJUIYSP-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.16
Rot. Bonds4

About 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline

3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline (PubChem CID 87210776) has the molecular formula C15H16Cl2N4O4S and a molecular weight of 419.29 g/mol. Its IUPAC name is 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline.

Molecular Properties

Compound Name3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline
PubChem CID87210776
Molecular FormulaC15H16Cl2N4O4S
Molecular Weight419.29 g/mol
Exact Mass418.03
IUPAC Name3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1cc(N)c([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O2S.C6H5ClN2O2/c1-5(2)15-9-4-7(11)8(12(13)14)3-6(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h3-5H,11H2,1-2H3;1-3H,8H2
InChIKeyWBGJSCSNJUIYSP-UHFFFAOYSA-N
XLogP5.16
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitro-5-phenylsulfanylaniline
CID 13166638
3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80808517
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)-2-nitrobenzene
CID 104839292
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-nitro-3-(2,4,5-trichlorophenoxy)aniline
CID 80863372
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
5-(3-chlorophenyl)sulfanyl-2-nitroaniline
CID 106752211

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline?
The IUPAC name of 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline (CID 87210776) is 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline.
What is the SMILES notation for 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline?
The canonical SMILES for 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline is CC(C)Sc1cc(N)c([N+](=O)[O-])cc1Cl.Nc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline?
The InChIKey is WBGJSCSNJUIYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2S.C6H5ClN2O2/c1-5(2)15-9-4-7(11)8(12(13)14)3-6(9)10;7-4-2-1-3-5(8)6(4)9(10)11/h3-5H,11H2,1-2H3;1-3H,8H2.
What are the key properties of 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline?
3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline has a molecular weight of 419.29 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitroaniline;4-chloro-2-nitro-5-propan-2-ylsulfanylaniline is sourced from PubChem (CID 87210776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).