2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline

C13H12Cl2N2O2S — CID 106891602

IUPAC2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)sc1C
InChIInChI=1S/C13H12Cl2N2O2S/c1-7-3-10(20-8(7)2)6-16-13-11(14)4-9(17(18)19)5-12(13)15/h3-5,16H,6H2,1-2H3
InChIKeyIOHAOAXWYHOJPW-UHFFFAOYSA-N
MW331.22 g/mol
LogP5.19
Rot. Bonds4

About 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline (PubChem CID 106891602) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
PubChem CID106891602
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC Name2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)sc1C
InChIInChI=1S/C13H12Cl2N2O2S/c1-7-3-10(20-8(7)2)6-16-13-11(14)4-9(17(18)19)5-12(13)15/h3-5,16H,6H2,1-2H3
InChIKeyIOHAOAXWYHOJPW-UHFFFAOYSA-N
XLogP5.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.22
LogP ≤ 55.19
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

2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80842747
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline (CID 106891602) is 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline is Cc1cc(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)sc1C.
What is the InChIKey of 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline?
The InChIKey is IOHAOAXWYHOJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-7-3-10(20-8(7)2)6-16-13-11(14)4-9(17(18)19)5-12(13)15/h3-5,16H,6H2,1-2H3.
What are the key properties of 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline has a molecular weight of 331.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 106891602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).