[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate

C20H16N2O4 — CID 2862082

IUPAC[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2ccc(C=Cc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C20H16N2O4/c1-13-7-12-19(26-14(2)23)20-17(13)11-10-16(21-20)9-8-15-5-3-4-6-18(15)22(24)25/h3-12H,1-2H3
InChIKeyHTEYJUXHIJCSCW-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.55
Rot. Bonds4

About [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate

[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate (PubChem CID 2862082) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate.

Molecular Properties

Compound Name[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
PubChem CID2862082
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
SMILESCC(=O)Oc1ccc(C)c2ccc(C=Cc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C20H16N2O4/c1-13-7-12-19(26-14(2)23)20-17(13)11-10-16(21-20)9-8-15-5-3-4-6-18(15)22(24)25/h3-12H,1-2H3
InChIKeyHTEYJUXHIJCSCW-UHFFFAOYSA-N
XLogP4.55
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.55
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

[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
CID 69156209
2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid
CID 70040881
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]phenol
CID 174392989
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
[2-[(E)-2-(2-acetyloxy-3-methoxyphenyl)ethenyl]quinolin-8-yl] acetate
CID 7135840
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-8-nitroquinoline
CID 7528482
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
2-[(E)-2-(2,5-dimethylphenyl)ethenyl]-5-nitroquinoline
CID 6185582
[2-[(E)-2-anthracen-9-ylethenyl]quinolin-8-yl] acetate
CID 141407531
[2-[2-(9H-fluoren-1-yl)ethenyl]quinolin-8-yl] acetate
CID 141155048

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The IUPAC name of [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate (CID 2862082) is [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate.
What is the SMILES notation for [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The canonical SMILES for [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate is CC(=O)Oc1ccc(C)c2ccc(C=Cc3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
The InChIKey is HTEYJUXHIJCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-13-7-12-19(26-14(2)23)20-17(13)11-10-16(21-20)9-8-15-5-3-4-6-18(15)22(24)25/h3-12H,1-2H3.
What are the key properties of [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate?
[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate has a molecular weight of 348.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate is sourced from PubChem (CID 2862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).