1-hept-4-en-2-yl-4-nitrobenzene

C13H17NO2 — CID 143531546

IUPAC1-hept-4-en-2-yl-4-nitrobenzene
SMILESCCC=CCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO2/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15)16/h4-5,7-11H,3,6H2,1-2H3
InChIKeyOKBCNUDJNWEKLW-UHFFFAOYSA-N
MW219.28 g/mol
LogP4.05
Rot. Bonds5

About 1-hept-4-en-2-yl-4-nitrobenzene

1-hept-4-en-2-yl-4-nitrobenzene (PubChem CID 143531546) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-hept-4-en-2-yl-4-nitrobenzene.

Molecular Properties

Compound Name1-hept-4-en-2-yl-4-nitrobenzene
PubChem CID143531546
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-hept-4-en-2-yl-4-nitrobenzene
SMILESCCC=CCC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO2/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15)16/h4-5,7-11H,3,6H2,1-2H3
InChIKeyOKBCNUDJNWEKLW-UHFFFAOYSA-N
XLogP4.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 54.05
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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Related Compounds

1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
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2-(4-nitrophenyl)propylphosphonic acid
CID 174308043
5-(4-nitrophenyl)-N-(2-phenylprop-2-enoyl)hex-2-enamide
CID 150298128
1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
N-[2-(4-nitrophenyl)propyl]pyridin-4-amine
CID 57024539
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
CID 144859110
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
1-(difluoromethyl)-4-nitrobenzene
CID 640443

Frequently Asked Questions

What is the IUPAC name of 1-hept-4-en-2-yl-4-nitrobenzene?
The IUPAC name of 1-hept-4-en-2-yl-4-nitrobenzene (CID 143531546) is 1-hept-4-en-2-yl-4-nitrobenzene.
What is the SMILES notation for 1-hept-4-en-2-yl-4-nitrobenzene?
The canonical SMILES for 1-hept-4-en-2-yl-4-nitrobenzene is CCC=CCC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-hept-4-en-2-yl-4-nitrobenzene?
The InChIKey is OKBCNUDJNWEKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15)16/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of 1-hept-4-en-2-yl-4-nitrobenzene?
1-hept-4-en-2-yl-4-nitrobenzene has a molecular weight of 219.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-4-en-2-yl-4-nitrobenzene is sourced from PubChem (CID 143531546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).