[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate

C14H17NO5 — CID 13436227

IUPAC[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/CC(C)[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C14H17NO5/c1-10(15(17)18)5-4-6-12-7-8-13(20-11(2)16)14(9-12)19-3/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyANCKAJSNKAHWLO-GQCTYLIASA-N
MW279.29 g/mol
LogP2.69
Rot. Bonds6

About [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate

[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate (PubChem CID 13436227) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
PubChem CID13436227
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
SMILESCOc1cc(/C=C/CC(C)[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C14H17NO5/c1-10(15(17)18)5-4-6-12-7-8-13(20-11(2)16)14(9-12)19-3/h4,6-10H,5H2,1-3H3/b6-4+
InChIKeyANCKAJSNKAHWLO-GQCTYLIASA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.69
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
CID 3773528
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(Z)-2-fluoro-3-hydroxyprop-1-enyl]-2-methoxyphenyl] acetate
CID 11264939
[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
CID 14578558
(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
CID 71370967
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
CID 6428969

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate (CID 13436227) is [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate is COc1cc(/C=C/CC(C)[N+](=O)[O-])ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate?
The InChIKey is ANCKAJSNKAHWLO-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17NO5/c1-10(15(17)18)5-4-6-12-7-8-13(20-11(2)16)14(9-12)19-3/h4,6-10H,5H2,1-3H3/b6-4+.
What are the key properties of [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate?
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate has a molecular weight of 279.29 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate is sourced from PubChem (CID 13436227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).