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

C15H15N3O5 — CID 44592489

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15N3O5/c16-9-11(15(21)17-4-2-1-3-5-17)6-10-7-12(18(22)23)14(20)13(19)8-10/h6-8,19-20H,1-5H2/b11-6+
InChIKeyNVHDZUJODMCISU-IZZDOVSWSA-N
MW317.30 g/mol
LogP1.93
Rot. Bonds3

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

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 44592489) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID44592489
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIInChI=1S/C15H15N3O5/c16-9-11(15(21)17-4-2-1-3-5-17)6-10-7-12(18(22)23)14(20)13(19)8-10/h6-8,19-20H,1-5H2/b11-6+
InChIKeyNVHDZUJODMCISU-IZZDOVSWSA-N
XLogP1.93
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 44592489) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is NVHDZUJODMCISU-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H15N3O5/c16-9-11(15(21)17-4-2-1-3-5-17)6-10-7-12(18(22)23)14(20)13(19)8-10/h6-8,19-20H,1-5H2/b11-6+.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 317.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 44592489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).