(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile

C14H13N3O6 — CID 134463701

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1
InChIInChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+
InChIKeyYQUZHVFIMWTUKR-ONNFQVAWSA-N
MW319.27 g/mol
LogP1.12
Rot. Bonds3

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile (PubChem CID 134463701) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile
PubChem CID134463701
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1
InChIInChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+
InChIKeyYQUZHVFIMWTUKR-ONNFQVAWSA-N
XLogP1.12
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile (CID 134463701) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCOC1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile?
The InChIKey is YQUZHVFIMWTUKR-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile has a molecular weight of 319.27 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 134463701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).