(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C16H17N3O5 — CID 40591991

IUPAC(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-23-15-5-4-11(8-14(15)19(21)22)7-12(9-17)16(20)18-10-13-3-2-6-24-13/h4-5,7-8,13H,2-3,6,10H2,1H3,(H,18,20)/b12-7+/t13-/m1/s1
InChIKeyHVVSBKQQXYOJIM-BWODNOAJSA-N
MW331.33 g/mol
LogP1.81
Rot. Bonds6

About (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 40591991) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID40591991
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-23-15-5-4-11(8-14(15)19(21)22)7-12(9-17)16(20)18-10-13-3-2-6-24-13/h4-5,7-8,13H,2-3,6,10H2,1H3,(H,18,20)/b12-7+/t13-/m1/s1
InChIKeyHVVSBKQQXYOJIM-BWODNOAJSA-N
XLogP1.81
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
CID 7326788
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7026002
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 42911392
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(Z)-2-cyano-N-cyclopentyl-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 124546228
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 40591991) is (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is HVVSBKQQXYOJIM-BWODNOAJSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-15-5-4-11(8-14(15)19(21)22)7-12(9-17)16(20)18-10-13-3-2-6-24-13/h4-5,7-8,13H,2-3,6,10H2,1H3,(H,18,20)/b12-7+/t13-/m1/s1.
What are the key properties of (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 331.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 40591991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).