2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene

C17H17NO3 — CID 134610819

IUPAC2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
SMILESC/C(=C\c1cccc(OCc2ccccc2)c1C)[N+](=O)[O-]
InChIInChI=1S/C17H17NO3/c1-13(18(19)20)11-16-9-6-10-17(14(16)2)21-12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3/b13-11+
InChIKeyBSXHXZZQVKQUEL-ACCUITESSA-N
MW283.33 g/mol
LogP4.21
Rot. Bonds5

About 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene

2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene (PubChem CID 134610819) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene.

Molecular Properties

Compound Name2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
PubChem CID134610819
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
SMILESC/C(=C\c1cccc(OCc2ccccc2)c1C)[N+](=O)[O-]
InChIInChI=1S/C17H17NO3/c1-13(18(19)20)11-16-9-6-10-17(14(16)2)21-12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3/b13-11+
InChIKeyBSXHXZZQVKQUEL-ACCUITESSA-N
XLogP4.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-5-methyl-2-[(E)-2-nitroprop-1-enyl]-4-phenylmethoxybenzene
CID 124644927
3-[(Z)-2-nitroprop-1-enyl]-7-phenylmethoxy-1H-indole
CID 11324286
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-(3,3-dinitroprop-1-enyl)-3-methoxy-2-phenylmethoxybenzene
CID 173351121
1-ethoxy-3-[(E)-2-nitroethenyl]-2-phenylmethoxybenzene
CID 71624359
(2-methyl-3-phenylmethoxyphenyl)methanol
CID 58087471
ethane;(2-methyl-3-phenylmethoxyphenyl)methanol
CID 143384106
N-tert-butyl-1-(2-phenylmethoxyphenyl)methanimine oxide
CID 86587910
4,6-dimethoxy-2-[2-(2-nitroprop-1-enyl)phenoxy]pyrimidine
CID 67671717
2-nitroprop-1-enylbenzene
CID 12807
4-(2-phenylmethoxyphenyl)but-3-en-1-ol
CID 54307612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene?
The IUPAC name of 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene (CID 134610819) is 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene.
What is the SMILES notation for 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene?
The canonical SMILES for 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene is C/C(=C\c1cccc(OCc2ccccc2)c1C)[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene?
The InChIKey is BSXHXZZQVKQUEL-ACCUITESSA-N. The full InChI is InChI=1S/C17H17NO3/c1-13(18(19)20)11-16-9-6-10-17(14(16)2)21-12-15-7-4-3-5-8-15/h3-11H,12H2,1-2H3/b13-11+.
What are the key properties of 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene?
2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene has a molecular weight of 283.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene is sourced from PubChem (CID 134610819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).