[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene

C13H17NO2 — CID 146168061

IUPAC[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene
SMILESC=C(C)C[C@@](CC)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-13(14(15)16,10-11(2)3)12-8-6-5-7-9-12/h5-9H,2,4,10H2,1,3H3/t13-/m0/s1
InChIKeyXYJBLWRPBWXEIB-ZDUSSCGKSA-N
MW219.28 g/mol
LogP3.53
Rot. Bonds5

About [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene

[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene (PubChem CID 146168061) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene
PubChem CID146168061
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene
SMILESC=C(C)C[C@@](CC)(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO2/c1-4-13(14(15)16,10-11(2)3)12-8-6-5-7-9-12/h5-9H,2,4,10H2,1,3H3/t13-/m0/s1
InChIKeyXYJBLWRPBWXEIB-ZDUSSCGKSA-N
XLogP3.53
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 ≤ 53.53
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

3-hydroxy-5-methyl-3-phenylhex-5-en-2-one
CID 11769614
2,4-dimethyl-2-phenylpent-4-enoic acid
CID 69253057
3,5-dimethyl-3-phenylhex-5-en-2-one
CID 59318271
nitro 2-bromo-2-phenylbutanoate
CID 18950606
2-methyl-3-phenylpent-1-en-3-ol
CID 79189457
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
5-ethyl-2-methyl-5-phenylhept-1-en-4-one
CID 79179964
5-methyl-3-phenylhex-5-ene-1,3-diol
CID 90346624
4-methyl-2-phenyl-1-N,1-N-dipropylpent-4-ene-1,2-diamine
CID 43829791
2-nitro-1-phenylpropane-1,1-diol
CID 67839406
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
3-hydroxy-N,N,5-trimethyl-3-phenylhex-5-enamide
CID 102147657

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene?
The IUPAC name of [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene (CID 146168061) is [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene.
What is the SMILES notation for [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene?
The canonical SMILES for [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene is C=C(C)C[C@@](CC)(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene?
The InChIKey is XYJBLWRPBWXEIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-13(14(15)16,10-11(2)3)12-8-6-5-7-9-12/h5-9H,2,4,10H2,1,3H3/t13-/m0/s1.
What are the key properties of [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene?
[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene has a molecular weight of 219.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene is sourced from PubChem (CID 146168061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).