[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C16H12BrNO5S — CID 7712503

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO5S/c1-10-2-3-11(8-13(10)18(21)22)14(19)9-23-16(20)7-5-12-4-6-15(17)24-12/h2-8H,9H2,1H3/b7-5+
InChIKeyYDOLLGDLCIGLSY-FNORWQNLSA-N
MW410.25 g/mol
LogP4.17
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712503) has the molecular formula C16H12BrNO5S and a molecular weight of 410.25 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712503
Molecular FormulaC16H12BrNO5S
Molecular Weight410.25 g/mol
Exact Mass408.96
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12BrNO5S/c1-10-2-3-11(8-13(10)18(21)22)14(19)9-23-16(20)7-5-12-4-6-15(17)24-12/h2-8H,9H2,1H3/b7-5+
InChIKeyYDOLLGDLCIGLSY-FNORWQNLSA-N
XLogP4.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516992
(E)-3-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 26575565
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552909

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712503) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is Cc1ccc(C(=O)COC(=O)/C=C/c2ccc(Br)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is YDOLLGDLCIGLSY-FNORWQNLSA-N. The full InChI is InChI=1S/C16H12BrNO5S/c1-10-2-3-11(8-13(10)18(21)22)14(19)9-23-16(20)7-5-12-4-6-15(17)24-12/h2-8H,9H2,1H3/b7-5+.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 410.25 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).