1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene

C13H17NO2 — CID 69429049

IUPAC1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
SMILESCCC(C)(C)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-13(2,3)10-9-11-7-5-6-8-12(11)14(15)16/h5-10H,4H2,1-3H3
InChIKeyZMHXKCCQICOFAS-UHFFFAOYSA-N
MW219.28 g/mol
LogP4.04
Rot. Bonds4

About 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene

1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene (PubChem CID 69429049) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
PubChem CID69429049
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene
SMILESCCC(C)(C)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-13(2,3)10-9-11-7-5-6-8-12(11)14(15)16/h5-10H,4H2,1-3H3
InChIKeyZMHXKCCQICOFAS-UHFFFAOYSA-N
XLogP4.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
ethanol;2-nitrobenzaldehyde
CID 175129011
N-tert-butyl-1-(2-nitrophenyl)methanimine oxide
CID 15748949
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 103946043
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
ethane;2-nitrobenzaldehyde
CID 91029364
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
2-[(E)-2-(2-nitrophenyl)ethenyl]aniline
CID 11053766

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene?
The IUPAC name of 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene (CID 69429049) is 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene.
What is the SMILES notation for 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene?
The canonical SMILES for 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene is CCC(C)(C)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene?
The InChIKey is ZMHXKCCQICOFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-13(2,3)10-9-11-7-5-6-8-12(11)14(15)16/h5-10H,4H2,1-3H3.
What are the key properties of 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene?
1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene has a molecular weight of 219.28 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpent-1-enyl)-2-nitrobenzene is sourced from PubChem (CID 69429049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).