(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C14H11NO3S — CID 9213008

IUPAC(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H11NO3S/c1-10-5-8-14(19-10)13(16)7-6-11-3-2-4-12(9-11)15(17)18/h2-9H,1H3/b7-6+
InChIKeyGMNRIGASWGICPN-VOTSOKGWSA-N
MW273.31 g/mol
LogP3.86
Rot. Bonds4

About (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 9213008) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID9213008
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H11NO3S/c1-10-5-8-14(19-10)13(16)7-6-11-3-2-4-12(9-11)15(17)18/h2-9H,1H3/b7-6+
InChIKeyGMNRIGASWGICPN-VOTSOKGWSA-N
XLogP3.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 170428429
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
(E)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555143
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3118921

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 9213008) is (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is GMNRIGASWGICPN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10-5-8-14(19-10)13(16)7-6-11-3-2-4-12(9-11)15(17)18/h2-9H,1H3/b7-6+.
What are the key properties of (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 273.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylthiophen-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9213008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).