2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid

C16H14N2O4 — CID 70040881

IUPAC2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C=Cc2ccccc2[N+](=O)[O-])ccc1CC(=O)O
InChIInChI=1S/C16H14N2O4/c1-11-13(10-16(19)20)7-9-14(17-11)8-6-12-4-2-3-5-15(12)18(21)22/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPGVGUSUZCNNYDS-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid

2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid (PubChem CID 70040881) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid
PubChem CID70040881
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid
SMILESCc1nc(C=Cc2ccccc2[N+](=O)[O-])ccc1CC(=O)O
InChIInChI=1S/C16H14N2O4/c1-11-13(10-16(19)20)7-9-14(17-11)8-6-12-4-2-3-5-15(12)18(21)22/h2-9H,10H2,1H3,(H,19,20)
InChIKeyPGVGUSUZCNNYDS-UHFFFAOYSA-N
XLogP3.10
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]phenol
CID 174392989
[2-methyl-6-[(E)-2-(2-nitrophenyl)ethenyl]-3-pyridinyl] acetate
CID 69156209
[5-methyl-2-[2-(2-nitrophenyl)ethenyl]quinolin-8-yl] acetate
CID 2862082
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
2-(2-methyl-8-nitroquinolin-3-yl)acetic acid
CID 164563339
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(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
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
1,5-dinitro-4-[(Z)-2-(2-nitrophenyl)ethenyl]-2-[(E)-2-(2-nitrophenyl)ethenyl]benzene
CID 95239992

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid (CID 70040881) is 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid is Cc1nc(C=Cc2ccccc2[N+](=O)[O-])ccc1CC(=O)O.
What is the InChIKey of 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid?
The InChIKey is PGVGUSUZCNNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11-13(10-16(19)20)7-9-14(17-11)8-6-12-4-2-3-5-15(12)18(21)22/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid?
2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid has a molecular weight of 298.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[2-(2-nitrophenyl)ethenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 70040881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).