1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one

C14H9NO3S — CID 15211026

IUPAC1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H9NO3S/c1-10-2-4-11(5-3-10)13(16)8-6-12-7-9-14(19-12)15(17)18/h2-5,7,9H,1H3
InChIKeyVHGBRZHMFYNMHF-UHFFFAOYSA-N
MW271.30 g/mol
LogP3.20
Rot. Bonds2

About 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one

1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one (PubChem CID 15211026) has the molecular formula C14H9NO3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
PubChem CID15211026
Molecular FormulaC14H9NO3S
Molecular Weight271.30 g/mol
Exact Mass271.03
IUPAC Name1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one
SMILESCc1ccc(C(=O)C#Cc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H9NO3S/c1-10-2-4-11(5-3-10)13(16)8-6-12-7-9-14(19-12)15(17)18/h2-5,7,9H,1H3
InChIKeyVHGBRZHMFYNMHF-UHFFFAOYSA-N
XLogP3.20
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one (CID 15211026) is 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one is Cc1ccc(C(=O)C#Cc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one?
The InChIKey is VHGBRZHMFYNMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO3S/c1-10-2-4-11(5-3-10)13(16)8-6-12-7-9-14(19-12)15(17)18/h2-5,7,9H,1H3.
What are the key properties of 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one?
1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one has a molecular weight of 271.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 15211026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).