4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

C12H11ClN2O2S — CID 43426527

IUPAC4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyNJCDYHDYIKSHOH-UHFFFAOYSA-N
MW282.75 g/mol
LogP4.23
Rot. Bonds4

About 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 43426527) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID43426527
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyNJCDYHDYIKSHOH-UHFFFAOYSA-N
XLogP4.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 54.23
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

4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
N-(4-chloro-2-nitrophenyl)-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433855
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (CID 43426527) is 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is Cc1ccsc1CNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is NJCDYHDYIKSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3.
What are the key properties of 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 282.75 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 43426527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).