N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline

C13H14N2O2S — CID 65245480

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2cccc([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C13H14N2O2S/c1-9-6-13(18-10(9)2)8-14-11-4-3-5-12(7-11)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyHKLWLNSNMAWFID-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.89
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline

N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline (PubChem CID 65245480) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
PubChem CID65245480
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
SMILESCc1cc(CNc2cccc([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C13H14N2O2S/c1-9-6-13(18-10(9)2)8-14-11-4-3-5-12(7-11)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyHKLWLNSNMAWFID-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.89
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

N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
CID 115884754
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79882402
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
1-(3-nitroanilino)propan-2-one
CID 141021170
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline (CID 65245480) is N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline is Cc1cc(CNc2cccc([N+](=O)[O-])c2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline?
The InChIKey is HKLWLNSNMAWFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-9-6-13(18-10(9)2)8-14-11-4-3-5-12(7-11)15(16)17/h3-7,14H,8H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline?
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline has a molecular weight of 262.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 65245480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).