1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate

C16H14N2O4 — CID 56793354

IUPAC1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C16H14N2O4/c1-12(13-8-10-17-11-9-13)22-16(19)7-6-14-4-2-3-5-15(14)18(20)21/h2-12H,1H3/b7-6+
InChIKeyBHQVWYHUJGOTMT-VOTSOKGWSA-N
MW298.30 g/mol
LogP3.31
Rot. Bonds5

About 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate

1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 56793354) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID56793354
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1
InChIInChI=1S/C16H14N2O4/c1-12(13-8-10-17-11-9-13)22-16(19)7-6-14-4-2-3-5-15(14)18(20)21/h2-12H,1H3/b7-6+
InChIKeyBHQVWYHUJGOTMT-VOTSOKGWSA-N
XLogP3.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605122
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605121
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8935588
[1,2-bis(4-methylphenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 18285359
(4-propan-2-ylphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794930
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(2-nitrophenyl)prop-2-enoate
CID 7042844
(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
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate (CID 56793354) is 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccccc1[N+](=O)[O-])c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is BHQVWYHUJGOTMT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-12(13-8-10-17-11-9-13)22-16(19)7-6-14-4-2-3-5-15(14)18(20)21/h2-12H,1H3/b7-6+.
What are the key properties of 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate?
1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylethyl (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 56793354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).