1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one

C17H12N2O5 — CID 91254443

IUPAC1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c20-15(11-9-13-5-1-3-7-16(13)18(21)22)12-10-14-6-2-4-8-17(14)19(23)24/h1-12H
InChIKeyQJJYQZZTESWWNV-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.80
Rot. Bonds6

About 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one

1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 91254443) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
PubChem CID91254443
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H12N2O5/c20-15(11-9-13-5-1-3-7-16(13)18(21)22)12-10-14-6-2-4-8-17(14)19(23)24/h1-12H
InChIKeyQJJYQZZTESWWNV-UHFFFAOYSA-N
XLogP3.80
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.80
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

(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71461976
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one (CID 91254443) is 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one is O=C(C=Cc1ccccc1[N+](=O)[O-])C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is QJJYQZZTESWWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-15(11-9-13-5-1-3-7-16(13)18(21)22)12-10-14-6-2-4-8-17(14)19(23)24/h1-12H.
What are the key properties of 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one?
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 324.29 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 91254443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).