(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate

C17H22N2O4 — CID 134548092

IUPAC(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate
SMILESC/C=C/C=C(C)\N=C(/C)OCc1c(OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-5-7-9-13(3)18-14(4)23-12-15-16(19(20)21)10-8-11-17(15)22-6-2/h5,7-11H,6,12H2,1-4H3/b7-5+,13-9-,18-14+
InChIKeyYBIVXCSDGVHMQA-LKITXKAJSA-N
MW318.37 g/mol
LogP4.41
Rot. Bonds7

About (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate

(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate (PubChem CID 134548092) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate.

Molecular Properties

Compound Name(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate
PubChem CID134548092
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate
SMILESC/C=C/C=C(C)\N=C(/C)OCc1c(OCC)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-5-7-9-13(3)18-14(4)23-12-15-16(19(20)21)10-8-11-17(15)22-6-2/h5,7-11H,6,12H2,1-4H3/b7-5+,13-9-,18-14+
InChIKeyYBIVXCSDGVHMQA-LKITXKAJSA-N
XLogP4.41
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
2-ethyl-3-nitrophenol
CID 59302303
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
(2,6-dinitrophenyl)methyl 2-methylprop-2-enoate
CID 88709491
2-ethoxy-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 4097319
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate?
The IUPAC name of (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate (CID 134548092) is (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate.
What is the SMILES notation for (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate?
The canonical SMILES for (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate is C/C=C/C=C(C)\N=C(/C)OCc1c(OCC)cccc1[N+](=O)[O-].
What is the InChIKey of (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate?
The InChIKey is YBIVXCSDGVHMQA-LKITXKAJSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-7-9-13(3)18-14(4)23-12-15-16(19(20)21)10-8-11-17(15)22-6-2/h5,7-11H,6,12H2,1-4H3/b7-5+,13-9-,18-14+.
What are the key properties of (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate?
(2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate has a molecular weight of 318.37 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-6-nitrophenyl)methyl N-[(2Z,4E)-hexa-2,4-dien-2-yl]ethanimidate is sourced from PubChem (CID 134548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).