(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

C17H15NO3 — CID 8013758

IUPAC(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO3/c1-12-6-7-13(2)14(10-12)8-9-17(19)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3/b9-8+
InChIKeyKBUSTAPBHNSWOT-CMDGGOBGSA-N
MW281.31 g/mol
LogP4.11
Rot. Bonds4

About (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 8013758) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID8013758
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO3/c1-12-6-7-13(2)14(10-12)8-9-17(19)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3/b9-8+
InChIKeyKBUSTAPBHNSWOT-CMDGGOBGSA-N
XLogP4.11
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.11
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

3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855262
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
methyl 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
1-methyl-3-nitrobenzene
CID 7422
(E)-3-(2,5-dimethylphenyl)prop-2-enoate
CID 7019631
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 8013758) is (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is Cc1ccc(C)c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is KBUSTAPBHNSWOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-6-7-13(2)14(10-12)8-9-17(19)15-4-3-5-16(11-15)18(20)21/h3-11H,1-2H3/b9-8+.
What are the key properties of (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8013758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).