2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene

C16H21NO4 — CID 76949377

IUPAC2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21NO4/c1-5-8-21-15-7-6-13(11-16(15)20-4)10-14(17(18)19)9-12(2)3/h5-7,10-12H,1,8-9H2,2-4H3
InChIKeyYAIVTUOLJSLRGM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.92
Rot. Bonds8

About 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene

2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene (PubChem CID 76949377) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene.

Molecular Properties

Compound Name2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
PubChem CID76949377
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
SMILESC=CCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21NO4/c1-5-8-21-15-7-6-13(11-16(15)20-4)10-14(17(18)19)9-12(2)3/h5-7,10-12H,1,8-9H2,2-4H3
InChIKeyYAIVTUOLJSLRGM-UHFFFAOYSA-N
XLogP3.92
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methoxy-4-[(E)-2-nitrobut-1-enyl]-1-prop-2-enoxybenzene
CID 55016454
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334099
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
CID 76949337
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
N-ethyl-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]butan-1-amine
CID 79329986
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423
(Z)-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethenamine
CID 89166660
(2S)-2-amino-6-(3-methoxy-4-prop-2-enoxyphenyl)-4-oxohex-5-enoic acid
CID 175481033
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene?
The IUPAC name of 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene (CID 76949377) is 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene.
What is the SMILES notation for 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene?
The canonical SMILES for 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene is C=CCOc1ccc(C=C(CC(C)C)[N+](=O)[O-])cc1OC.
What is the InChIKey of 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene?
The InChIKey is YAIVTUOLJSLRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-8-21-15-7-6-13(11-16(15)20-4)10-14(17(18)19)9-12(2)3/h5-7,10-12H,1,8-9H2,2-4H3.
What are the key properties of 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene?
2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene has a molecular weight of 291.35 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene is sourced from PubChem (CID 76949377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).