4-(2-methyl-6-nitrophenyl)hex-5-en-3-one

C13H15NO3 — CID 70083611

IUPAC4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
SMILESC=CC(C(=O)CC)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-4-10(12(15)5-2)13-9(3)7-6-8-11(13)14(16)17/h4,6-8,10H,1,5H2,2-3H3
InChIKeyMOMUDCXYIOZVBB-UHFFFAOYSA-N
MW233.27 g/mol
LogP3.15
Rot. Bonds5

About 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one

4-(2-methyl-6-nitrophenyl)hex-5-en-3-one (PubChem CID 70083611) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one.

Molecular Properties

Compound Name4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
PubChem CID70083611
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(2-methyl-6-nitrophenyl)hex-5-en-3-one
SMILESC=CC(C(=O)CC)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-4-10(12(15)5-2)13-9(3)7-6-8-11(13)14(16)17/h4,6-8,10H,1,5H2,2-3H3
InChIKeyMOMUDCXYIOZVBB-UHFFFAOYSA-N
XLogP3.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(2-methyl-6-nitrophenyl)pentan-3-one
CID 115554102
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
3-azido-1-(2-methyl-6-nitrophenyl)propane-1,2-diol
CID 170826497
N-ethyl-4-methyl-3-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554117
2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
3-(2-methyl-6-nitrophenyl)-N-propylpentan-2-amine
CID 115554142
1-[1-(2-methyl-6-nitrophenyl)penta-1,4-dien-2-yl]pyrrole
CID 174818117
(2Z)-2-[amino-(2-methyl-6-nitrophenyl)methylidene]butanenitrile
CID 113365294
N-[3-(2-methyl-6-nitrophenyl)prop-2-enyl]acetamide
CID 169465901

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one?
The IUPAC name of 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one (CID 70083611) is 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one.
What is the SMILES notation for 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one?
The canonical SMILES for 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one is C=CC(C(=O)CC)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one?
The InChIKey is MOMUDCXYIOZVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-10(12(15)5-2)13-9(3)7-6-8-11(13)14(16)17/h4,6-8,10H,1,5H2,2-3H3.
What are the key properties of 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one?
4-(2-methyl-6-nitrophenyl)hex-5-en-3-one has a molecular weight of 233.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-nitrophenyl)hex-5-en-3-one is sourced from PubChem (CID 70083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).