1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene

C18H17NO2 — CID 135062965

IUPAC1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene
SMILESC=C[C@](C)(/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO2/c1-3-18(2,14-13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19(20)21/h3-14H,1H2,2H3/b14-13+/t18-/m1/s1
InChIKeyZBHPPRDHOSPYNN-KAUXGEHWSA-N
MW279.34 g/mol
LogP4.75
Rot. Bonds5

About 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene

1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene (PubChem CID 135062965) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene
PubChem CID135062965
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene
SMILESC=C[C@](C)(/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO2/c1-3-18(2,14-13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19(20)21/h3-14H,1H2,2H3/b14-13+/t18-/m1/s1
InChIKeyZBHPPRDHOSPYNN-KAUXGEHWSA-N
XLogP4.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene?
The IUPAC name of 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene (CID 135062965) is 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene.
What is the SMILES notation for 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene?
The canonical SMILES for 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene is C=C[C@](C)(/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene?
The InChIKey is ZBHPPRDHOSPYNN-KAUXGEHWSA-N. The full InChI is InChI=1S/C18H17NO2/c1-3-18(2,14-13-15-9-5-4-6-10-15)16-11-7-8-12-17(16)19(20)21/h3-14H,1H2,2H3/b14-13+/t18-/m1/s1.
What are the key properties of 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene?
1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene has a molecular weight of 279.34 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3R)-3-methyl-1-phenylpenta-1,4-dien-3-yl]-2-nitrobenzene is sourced from PubChem (CID 135062965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).