(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde

C18H25N3O5 — CID 143526344

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
SMILESC/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.CC.O=CN1CCCCC1
InChIInChI=1S/C10H8N2O4.C6H11NO.C2H6/c1-6(5-11)2-7-3-8(12(15)16)10(14)9(13)4-7;8-6-7-4-2-1-3-5-7;1-2/h2-4,13-14H,1H3;6H,1-5H2;1-2H3/b6-2+;;
InChIKeyHVJLBYXGPPXSNP-UKBMIWHLSA-N
MW363.41 g/mol
LogP3.59
Rot. Bonds3

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde (PubChem CID 143526344) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
PubChem CID143526344
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde
SMILESC/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.CC.O=CN1CCCCC1
InChIInChI=1S/C10H8N2O4.C6H11NO.C2H6/c1-6(5-11)2-7-3-8(12(15)16)10(14)9(13)4-7;8-6-7-4-2-1-3-5-7;1-2/h2-4,13-14H,1H3;6H,1-5H2;1-2H3/b6-2+;;
InChIKeyHVJLBYXGPPXSNP-UKBMIWHLSA-N
XLogP3.59
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde (CID 143526344) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde is C/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1.CC.O=CN1CCCCC1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde?
The InChIKey is HVJLBYXGPPXSNP-UKBMIWHLSA-N. The full InChI is InChI=1S/C10H8N2O4.C6H11NO.C2H6/c1-6(5-11)2-7-3-8(12(15)16)10(14)9(13)4-7;8-6-7-4-2-1-3-5-7;1-2/h2-4,13-14H,1H3;6H,1-5H2;1-2H3/b6-2+;;.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde has a molecular weight of 363.41 g/mol, XLogP of 3.59, 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-methylprop-2-enenitrile;ethane;piperidine-1-carbaldehyde is sourced from PubChem (CID 143526344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).