1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene

C13H17NO2 — CID 139263517

IUPAC1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
SMILESC=C[C@@H](C)[C@@H](CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-10(3)11(5-2)12-8-6-7-9-13(12)14(15)16/h4,6-11H,1,5H2,2-3H3/t10-,11-/m1/s1
InChIKeyDYWYERLKTCXXFU-GHMZBOCLSA-N
MW219.28 g/mol
LogP3.91
Rot. Bonds5

About 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene

1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene (PubChem CID 139263517) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
PubChem CID139263517
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
SMILESC=C[C@@H](C)[C@@H](CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-10(3)11(5-2)12-8-6-7-9-13(12)14(15)16/h4,6-11H,1,5H2,2-3H3/t10-,11-/m1/s1
InChIKeyDYWYERLKTCXXFU-GHMZBOCLSA-N
XLogP3.91
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 ≤ 53.91
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

N-methyl-3-(2-nitrophenyl)pentan-2-amine
CID 63200576
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
N-ethyl-2-(2-nitrophenyl)pentan-3-amine
CID 55221329
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
1-(2-methylbut-3-enoxy)-2-nitrobenzene
CID 57040148

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene?
The IUPAC name of 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene (CID 139263517) is 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene.
What is the SMILES notation for 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene?
The canonical SMILES for 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene is C=C[C@@H](C)[C@@H](CC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene?
The InChIKey is DYWYERLKTCXXFU-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-10(3)11(5-2)12-8-6-7-9-13(12)14(15)16/h4,6-11H,1,5H2,2-3H3/t10-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene?
1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene has a molecular weight of 219.28 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene is sourced from PubChem (CID 139263517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).