2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol

C13H14N2O3S — CID 106435938

IUPAC2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
SMILESCc1ccc([N+](=O)[O-])cc1NCC(O)c1ccsc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-3-11(15(17)18)6-12(9)14-7-13(16)10-4-5-19-8-10/h2-6,8,13-14,16H,7H2,1H3
InChIKeySXXHORZBNAKHEU-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.11
Rot. Bonds5

About 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol

2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol (PubChem CID 106435938) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol.

Molecular Properties

Compound Name2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
PubChem CID106435938
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
SMILESCc1ccc([N+](=O)[O-])cc1NCC(O)c1ccsc1
InChIInChI=1S/C13H14N2O3S/c1-9-2-3-11(15(17)18)6-12(9)14-7-13(16)10-4-5-19-8-10/h2-6,8,13-14,16H,7H2,1H3
InChIKeySXXHORZBNAKHEU-UHFFFAOYSA-N
XLogP3.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-hydroxy-2-thiophen-3-ylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90496686
2-[(6-chloro-4-nitro-2-pyridinyl)amino]-1-thiophen-3-ylethanol
CID 103888758
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542
4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
CID 106435567
2-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-nitrobenzamide
CID 106434940
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
3-methyl-4-(2-methyl-5-nitroanilino)butanoic acid
CID 81065260
2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline
CID 99858263
4,4-dimethyl-2-[(2-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475077
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-[(4-nitrophenyl)methyl]urea
CID 111440898
N-(2-methoxy-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 90584070
N-(3-methoxy-2-methylpropyl)-2-methyl-5-nitroaniline
CID 62588847

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol?
The IUPAC name of 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol (CID 106435938) is 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol.
What is the SMILES notation for 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol?
The canonical SMILES for 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol is Cc1ccc([N+](=O)[O-])cc1NCC(O)c1ccsc1.
What is the InChIKey of 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol?
The InChIKey is SXXHORZBNAKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-2-3-11(15(17)18)6-12(9)14-7-13(16)10-4-5-19-8-10/h2-6,8,13-14,16H,7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol?
2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol has a molecular weight of 278.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol is sourced from PubChem (CID 106435938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).