ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate

C19H18N2O4 — CID 142749706

IUPACethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccn2)CC1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O4/c1-2-25-18(22)19(17-8-3-4-11-20-17)13-15(19)10-9-14-6-5-7-16(12-14)21(23)24/h3-12,15H,2,13H2,1H3/b10-9+
InChIKeyJUMBVPAKRJZPCZ-MDZDMXLPSA-N
MW338.36 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate

ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate (PubChem CID 142749706) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
PubChem CID142749706
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccccn2)CC1/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O4/c1-2-25-18(22)19(17-8-3-4-11-20-17)13-15(19)10-9-14-6-5-7-16(12-14)21(23)24/h3-12,15H,2,13H2,1H3/b10-9+
InChIKeyJUMBVPAKRJZPCZ-MDZDMXLPSA-N
XLogP3.52
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.52
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

[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
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CID 170796100
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
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CID 54092816
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl (E)-2-(1-methylimidazol-2-yl)-3-(3-nitrophenyl)prop-2-enoate
CID 51093292
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl N-[(3R)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-3-yl]carbamate
CID 94140903
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate (CID 142749706) is ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate is CCOC(=O)C1(c2ccccn2)CC1/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
The InChIKey is JUMBVPAKRJZPCZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-25-18(22)19(17-8-3-4-11-20-17)13-15(19)10-9-14-6-5-7-16(12-14)21(23)24/h3-12,15H,2,13H2,1H3/b10-9+.
What are the key properties of ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate?
ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(3-nitrophenyl)ethenyl]-1-pyridin-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 142749706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).