1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene

C16H23NO2 — CID 101348126

IUPAC1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene
SMILESC=C[C@@](C)(CCCC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO2/c1-5-16(4,12-6-7-13(2)3)14-8-10-15(11-9-14)17(18)19/h5,8-11,13H,1,6-7,12H2,2-4H3/t16-/m0/s1
InChIKeyKPHGYOPBDOILRO-INIZCTEOSA-N
MW261.37 g/mol
LogP4.86
Rot. Bonds7

About 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene

1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene (PubChem CID 101348126) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene
PubChem CID101348126
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene
SMILESC=C[C@@](C)(CCCC(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO2/c1-5-16(4,12-6-7-13(2)3)14-8-10-15(11-9-14)17(18)19/h5,8-11,13H,1,6-7,12H2,2-4H3/t16-/m0/s1
InChIKeyKPHGYOPBDOILRO-INIZCTEOSA-N
XLogP4.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.86
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-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
4-methyl-N-[1-(4-nitrophenyl)ethyl]pentan-1-amine
CID 54914062
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
CID 102590756
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene?
The IUPAC name of 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene (CID 101348126) is 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene.
What is the SMILES notation for 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene?
The canonical SMILES for 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene is C=C[C@@](C)(CCCC(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene?
The InChIKey is KPHGYOPBDOILRO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-16(4,12-6-7-13(2)3)14-8-10-15(11-9-14)17(18)19/h5,8-11,13H,1,6-7,12H2,2-4H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene?
1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene has a molecular weight of 261.37 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene is sourced from PubChem (CID 101348126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).