(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid

C15H12N2O4 — CID 82453485

IUPAC(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H12N2O4/c1-10-11(5-9-15(18)19)4-8-14(16-10)12-2-6-13(7-3-12)17(20)21/h2-9H,1H3,(H,18,19)/b9-5+
InChIKeyNTRCEAQVFHRLIW-WEVVVXLNSA-N
MW284.27 g/mol
LogP3.06
Rot. Bonds4

About (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 82453485) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID82453485
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H12N2O4/c1-10-11(5-9-15(18)19)4-8-14(16-10)12-2-6-13(7-3-12)17(20)21/h2-9H,1H3,(H,18,19)/b9-5+
InChIKeyNTRCEAQVFHRLIW-WEVVVXLNSA-N
XLogP3.06
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]ethanol
CID 66490091
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
3-[2-(1-chloro-2-oxopropyl)-4-nitrophenyl]prop-2-enoic acid
CID 170837534
3-[8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2759948
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
6-(4-bromophenyl)-2-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 155810331
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
4-methyl-2-(4-nitrophenyl)quinazoline
CID 742061
bis(but-2-enoic acid);nitrobenzene
CID 67587099
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
3-[6-bromo-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 2757080

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid (CID 82453485) is (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid is Cc1nc(-c2ccc([N+](=O)[O-])cc2)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NTRCEAQVFHRLIW-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10-11(5-9-15(18)19)4-8-14(16-10)12-2-6-13(7-3-12)17(20)21/h2-9H,1H3,(H,18,19)/b9-5+.
What are the key properties of (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 284.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82453485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).