2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate

C16H17NO5 — CID 134886707

IUPAC2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate
SMILESCOC1=CCC(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C16H17NO5/c1-21-15-8-2-12(3-9-15)10-11-22-16(18)13-4-6-14(7-5-13)17(19)20/h2,4-9,12H,3,10-11H2,1H3
InChIKeyVNUONYOREBPQIB-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate

2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate (PubChem CID 134886707) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate
PubChem CID134886707
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate
SMILESCOC1=CCC(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C=C1
InChIInChI=1S/C16H17NO5/c1-21-15-8-2-12(3-9-15)10-11-22-16(18)13-4-6-14(7-5-13)17(19)20/h2,4-9,12H,3,10-11H2,1H3
InChIKeyVNUONYOREBPQIB-UHFFFAOYSA-N
XLogP3.25
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-[(1S,4R,5R)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[3.2.0]heptan-4-yl]ethyl 4-nitrobenzoate
CID 13006590
2-butoxyethyl 4-nitrobenzoate
CID 3018330
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate?
The IUPAC name of 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate (CID 134886707) is 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate?
The canonical SMILES for 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate is COC1=CCC(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C=C1.
What is the InChIKey of 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate?
The InChIKey is VNUONYOREBPQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-21-15-8-2-12(3-9-15)10-11-22-16(18)13-4-6-14(7-5-13)17(19)20/h2,4-9,12H,3,10-11H2,1H3.
What are the key properties of 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate?
2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate has a molecular weight of 303.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexa-2,4-dien-1-yl)ethyl 4-nitrobenzoate is sourced from PubChem (CID 134886707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).