(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one

C16H12N2O5 — CID 8855262

IUPAC(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c1-11-5-6-12(9-15(11)18(22)23)7-8-16(19)13-3-2-4-14(10-13)17(20)21/h2-10H,1H3/b8-7+
InChIKeyLUIDKVHYTRQJIA-BQYQJAHWSA-N
MW312.28 g/mol
LogP3.71
Rot. Bonds5

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

(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 8855262) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID8855262
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c1-11-5-6-12(9-15(11)18(22)23)7-8-16(19)13-3-2-4-14(10-13)17(20)21/h2-10H,1H3/b8-7+
InChIKeyLUIDKVHYTRQJIA-BQYQJAHWSA-N
XLogP3.71
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
(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
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
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
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
4-[(E)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 8858881

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 8855262) is (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is LUIDKVHYTRQJIA-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-11-5-6-12(9-15(11)18(22)23)7-8-16(19)13-3-2-4-14(10-13)17(20)21/h2-10H,1H3/b8-7+.
What are the key properties of (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 312.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-3-nitrophenyl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 8855262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).