2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline

C12H12N4O3S — CID 135080053

IUPAC2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1N/N=N/c1ccc(C)s1
InChIInChI=1S/C12H12N4O3S/c1-8-3-6-12(20-8)14-15-13-10-5-4-9(16(17)18)7-11(10)19-2/h3-7H,1-2H3,(H,13,14)
InChIKeyMBPCBINHUVOWOD-UHFFFAOYSA-N
MW292.32 g/mol
LogP4.08
Rot. Bonds5

About 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline

2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline (PubChem CID 135080053) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline
PubChem CID135080053
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1N/N=N/c1ccc(C)s1
InChIInChI=1S/C12H12N4O3S/c1-8-3-6-12(20-8)14-15-13-10-5-4-9(16(17)18)7-11(10)19-2/h3-7H,1-2H3,(H,13,14)
InChIKeyMBPCBINHUVOWOD-UHFFFAOYSA-N
XLogP4.08
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-(2-methoxy-4-nitrophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 145331480
N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]-5-nitroaniline
CID 43717727
N-[(2,6-dichlorophenyl)diazenyl]-2-methyl-4-nitroaniline
CID 3089882
N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-2-carboxamide
CID 51160514
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
(2-methoxy-4-nitrophenyl)hydrazine;phosphoric acid
CID 138619587
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-4-nitrophenyl)guanidine
CID 2883569
N'-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108513016
N-butyl-2-methoxy-4-nitroaniline
CID 43720101

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline?
The IUPAC name of 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline (CID 135080053) is 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1N/N=N/c1ccc(C)s1.
What is the InChIKey of 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline?
The InChIKey is MBPCBINHUVOWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-8-3-6-12(20-8)14-15-13-10-5-4-9(16(17)18)7-11(10)19-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline?
2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline has a molecular weight of 292.32 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(E)-(5-methylthiophen-2-yl)diazenyl]-4-nitroaniline is sourced from PubChem (CID 135080053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).