[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate

C16H14N2O4 — CID 69156209

IUPAC[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C16H14N2O4/c1-11-16(22-12(2)19)10-9-14(17-11)8-7-13-5-3-4-6-15(13)18(20)21/h3-10H,1-2H3/b8-7+
InChIKeyAULNBWIEFDVHTR-BQYQJAHWSA-N
MW298.30 g/mol
LogP3.39
Rot. Bonds4

About [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate

[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate (PubChem CID 69156209) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
PubChem CID69156209
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C16H14N2O4/c1-11-16(22-12(2)19)10-9-14(17-11)8-7-13-5-3-4-6-15(13)18(20)21/h3-10H,1-2H3/b8-7+
InChIKeyAULNBWIEFDVHTR-BQYQJAHWSA-N
XLogP3.39
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.39
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

[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
CID 2862082
2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid
CID 70040881
2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]phenol
CID 174392989
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719
2-[(E)-2-(2-ethoxyphenyl)ethenyl]-8-nitroquinoline
CID 6214122
(2-chloro-3-nitrophenyl) acetate
CID 70379964

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate?
The IUPAC name of [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate (CID 69156209) is [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate.
What is the SMILES notation for [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate?
The canonical SMILES for [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate is CC(=O)Oc1ccc(/C=C/c2ccccc2[N+](=O)[O-])nc1C.
What is the InChIKey of [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate?
The InChIKey is AULNBWIEFDVHTR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11-16(22-12(2)19)10-9-14(17-11)8-7-13-5-3-4-6-15(13)18(20)21/h3-10H,1-2H3/b8-7+.
What are the key properties of [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate?
[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate has a molecular weight of 298.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate is sourced from PubChem (CID 69156209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).