3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

C16H13NO3 — CID 2795411

IUPAC3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13NO3/c1-12-5-7-13(8-6-12)9-10-16(18)14-3-2-4-15(11-14)17(19)20/h2-11H,1H3
InChIKeyCDRXRUCMKRIPTF-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.80
Rot. Bonds4

About 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 2795411) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID2795411
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H13NO3/c1-12-5-7-13(8-6-12)9-10-16(18)14-3-2-4-15(11-14)17(19)20/h2-11H,1H3
InChIKeyCDRXRUCMKRIPTF-UHFFFAOYSA-N
XLogP3.80
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
(E)-1-(6-methylnaphthalen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 23629010
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-1-(2-bromo-5-nitrophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 141235888

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 2795411) is 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C=CC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is CDRXRUCMKRIPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-12-5-7-13(8-6-12)9-10-16(18)14-3-2-4-15(11-14)17(19)20/h2-11H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 267.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 2795411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).