[(3R,4R)-4-nitrohept-1-en-3-yl]benzene

C13H17NO2 — CID 71762240

IUPAC[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
SMILESC=C[C@H](c1ccccc1)[C@@H](CCC)[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-3-8-13(14(15)16)12(4-2)11-9-6-5-7-10-11/h4-7,9-10,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyOVTZZBIIXWZLKT-CHWSQXEVSA-N
MW219.28 g/mol
LogP3.40
Rot. Bonds6

About [(3R,4R)-4-nitrohept-1-en-3-yl]benzene

[(3R,4R)-4-nitrohept-1-en-3-yl]benzene (PubChem CID 71762240) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(3R,4R)-4-nitrohept-1-en-3-yl]benzene.

Molecular Properties

Compound Name[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
PubChem CID71762240
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(3R,4R)-4-nitrohept-1-en-3-yl]benzene
SMILESC=C[C@H](c1ccccc1)[C@@H](CCC)[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-3-8-13(14(15)16)12(4-2)11-9-6-5-7-10-11/h4-7,9-10,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1
InChIKeyOVTZZBIIXWZLKT-CHWSQXEVSA-N
XLogP3.40
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.40
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

[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
N,N-dimethyl-1-nitro-1-phenylbut-3-en-2-amine
CID 174509699
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
(1R,2R)-1-nitro-1-phenylpentan-2-ol
CID 11543020
[(1R)-1-ethenoxybutyl]benzene
CID 11469385
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
(1R,2S)-1-(2-nitrophenyl)-2-phenylbut-3-en-1-ol
CID 102050815
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
(2R,3S)-N,N-diethyl-2-methyl-3-phenylpent-4-enamide
CID 134922582
(2S)-2-methyl-3-phenylpent-4-enoic acid
CID 70506498
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-nitrohept-1-en-3-yl]benzene?
The IUPAC name of [(3R,4R)-4-nitrohept-1-en-3-yl]benzene (CID 71762240) is [(3R,4R)-4-nitrohept-1-en-3-yl]benzene.
What is the SMILES notation for [(3R,4R)-4-nitrohept-1-en-3-yl]benzene?
The canonical SMILES for [(3R,4R)-4-nitrohept-1-en-3-yl]benzene is C=C[C@H](c1ccccc1)[C@@H](CCC)[N+](=O)[O-].
What is the InChIKey of [(3R,4R)-4-nitrohept-1-en-3-yl]benzene?
The InChIKey is OVTZZBIIXWZLKT-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-8-13(14(15)16)12(4-2)11-9-6-5-7-10-11/h4-7,9-10,12-13H,2-3,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-4-nitrohept-1-en-3-yl]benzene?
[(3R,4R)-4-nitrohept-1-en-3-yl]benzene has a molecular weight of 219.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-nitrohept-1-en-3-yl]benzene is sourced from PubChem (CID 71762240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).