1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene

C18H17NO3 — CID 68669430

IUPAC1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C/C2CC2)c1
InChIInChI=1S/C18H17NO3/c1-13-11-16(19(20)21)9-10-18(13)22-17-4-2-3-15(12-17)8-7-14-5-6-14/h2-4,7-12,14H,5-6H2,1H3/b8-7+
InChIKeyZKYXFBTUASCDOG-BQYQJAHWSA-N
MW295.34 g/mol
LogP5.12
Rot. Bonds5

About 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene

1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene (PubChem CID 68669430) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene
PubChem CID68669430
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C/C2CC2)c1
InChIInChI=1S/C18H17NO3/c1-13-11-16(19(20)21)9-10-18(13)22-17-4-2-3-15(12-17)8-7-14-5-6-14/h2-4,7-12,14H,5-6H2,1H3/b8-7+
InChIKeyZKYXFBTUASCDOG-BQYQJAHWSA-N
XLogP5.12
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.34
LogP ≤ 55.12
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

3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
4-(chloromethyl)-2-methyl-1-(3-nitrophenoxy)benzene
CID 63567497
2-(3-formylphenoxy)-5-nitrobenzonitrile
CID 9281359
[3-(2-methyl-4-nitrophenoxy)phenyl] N-tert-butylcarbamate
CID 141158275
2-chloro-5-(2-methyl-4-nitrophenoxy)benzoic acid
CID 106502842
2-methyl-4-nitro-1-phenylperoxybenzene
CID 150369813
[4-(2-methyl-4-nitrophenoxy)phenyl]carbamic acid
CID 69143527
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-chloro-5-[4-(2-methyl-4-nitrophenoxy)phenoxy]pyridine
CID 155663614

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene?
The IUPAC name of 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene (CID 68669430) is 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=C/C2CC2)c1.
What is the InChIKey of 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene?
The InChIKey is ZKYXFBTUASCDOG-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-11-16(19(20)21)9-10-18(13)22-17-4-2-3-15(12-17)8-7-14-5-6-14/h2-4,7-12,14H,5-6H2,1H3/b8-7+.
What are the key properties of 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene?
1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene has a molecular weight of 295.34 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-cyclopropylethenyl]phenoxy]-2-methyl-4-nitrobenzene is sourced from PubChem (CID 68669430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).