(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C20H23NO3 — CID 71461976

IUPAC(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C20H23NO3/c1-15-7-6-14-20(2,3)18(15)13-12-17(22)11-10-16-8-4-5-9-19(16)21(23)24/h4-5,8-13H,6-7,14H2,1-3H3/b11-10+,13-12+
InChIKeyHDFNORZPAYGLDS-AQASXUMVSA-N
MW325.41 g/mol
LogP5.26
Rot. Bonds5

About (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 71461976) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID71461976
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCC1=C(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C20H23NO3/c1-15-7-6-14-20(2,3)18(15)13-12-17(22)11-10-16-8-4-5-9-19(16)21(23)24/h4-5,8-13H,6-7,14H2,1-3H3/b11-10+,13-12+
InChIKeyHDFNORZPAYGLDS-AQASXUMVSA-N
XLogP5.26
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.26
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

1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
3-methyl-5-[2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]penta-2,4-dienoic acid
CID 54540162
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530
(2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 173104957
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(Z)-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 94140780
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(E)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 35370633

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 71461976) is (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is CC1=C(/C=C/C(=O)/C=C/c2ccccc2[N+](=O)[O-])C(C)(C)CCC1.
What is the InChIKey of (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is HDFNORZPAYGLDS-AQASXUMVSA-N. The full InChI is InChI=1S/C20H23NO3/c1-15-7-6-14-20(2,3)18(15)13-12-17(22)11-10-16-8-4-5-9-19(16)21(23)24/h4-5,8-13H,6-7,14H2,1-3H3/b11-10+,13-12+.
What are the key properties of (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 325.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 71461976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).