1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine

C14H18N2O3 — CID 168946857

IUPAC1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine
SMILESCOc1c(C)ccc([N+](=O)[O-])c1/C=C/N1CCCC1
InChIInChI=1S/C14H18N2O3/c1-11-5-6-13(16(17)18)12(14(11)19-2)7-10-15-8-3-4-9-15/h5-7,10H,3-4,8-9H2,1-2H3/b10-7+
InChIKeyGFCNCKCHDAXIGH-JXMROGBWSA-N
MW262.31 g/mol
LogP2.98
Rot. Bonds4

About 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine

1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine (PubChem CID 168946857) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine
PubChem CID168946857
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine
SMILESCOc1c(C)ccc([N+](=O)[O-])c1/C=C/N1CCCC1
InChIInChI=1S/C14H18N2O3/c1-11-5-6-13(16(17)18)12(14(11)19-2)7-10-15-8-3-4-9-15/h5-7,10H,3-4,8-9H2,1-2H3/b10-7+
InChIKeyGFCNCKCHDAXIGH-JXMROGBWSA-N
XLogP2.98
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-2-(2,6-dinitrophenyl)ethenyl]pyrrolidine
CID 58607318
2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
CID 139827300
2-chloro-3-methoxy-1-methyl-4-nitrobenzene
CID 119002827
1-[2-[2-nitro-6-(oxan-2-yloxy)phenyl]ethenyl]pyrrolidine
CID 175361759
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
1-methoxy-2-nitronaphthalene
CID 10899709
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 60529996
2-methoxy-1,3,4-trinitrobenzene
CID 13213780
1-[(E)-2-(3-butoxy-2-nitrophenyl)ethenyl]pyrrolidine
CID 87170656
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine?
The IUPAC name of 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine (CID 168946857) is 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine?
The canonical SMILES for 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine is COc1c(C)ccc([N+](=O)[O-])c1/C=C/N1CCCC1.
What is the InChIKey of 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine?
The InChIKey is GFCNCKCHDAXIGH-JXMROGBWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11-5-6-13(16(17)18)12(14(11)19-2)7-10-15-8-3-4-9-15/h5-7,10H,3-4,8-9H2,1-2H3/b10-7+.
What are the key properties of 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine?
1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine has a molecular weight of 262.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(2-methoxy-3-methyl-6-nitrophenyl)ethenyl]pyrrolidine is sourced from PubChem (CID 168946857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).