4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate

C15H14N3O5- — CID 7326788

IUPAC4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
SMILESN#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H15N3O5/c16-8-11(15(20)17-9-12-2-1-5-23-12)6-10-3-4-14(19)13(7-10)18(21)22/h3-4,6-7,12,19H,1-2,5,9H2,(H,17,20)/p-1/b11-6+/t12-/m0/s1
InChIKeyQVTPDLRVQSBYEL-BCMYLCSRSA-M
MW316.29 g/mol
LogP0.87
Rot. Bonds5

About 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate

4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate (PubChem CID 7326788) has the molecular formula C15H14N3O5- and a molecular weight of 316.29 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
PubChem CID7326788
Molecular FormulaC15H14N3O5-
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
SMILESN#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H15N3O5/c16-8-11(15(20)17-9-12-2-1-5-23-12)6-10-3-4-14(19)13(7-10)18(21)22/h3-4,6-7,12,19H,1-2,5,9H2,(H,17,20)/p-1/b11-6+/t12-/m0/s1
InChIKeyQVTPDLRVQSBYEL-BCMYLCSRSA-M
XLogP0.87
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.87
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

(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7026002
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(Z)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 44614927
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 40656190

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate (CID 7326788) is 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate is N#C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate?
The InChIKey is QVTPDLRVQSBYEL-BCMYLCSRSA-M. The full InChI is InChI=1S/C15H15N3O5/c16-8-11(15(20)17-9-12-2-1-5-23-12)6-10-3-4-14(19)13(7-10)18(21)22/h3-4,6-7,12,19H,1-2,5,9H2,(H,17,20)/p-1/b11-6+/t12-/m0/s1.
What are the key properties of 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate?
4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate has a molecular weight of 316.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate is sourced from PubChem (CID 7326788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).