(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

C16H14N2O4 — CID 118735927

IUPAC(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO
InChIInChI=1S/C16H14N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,19H,11H2,(H,17,20)/b9-8+
InChIKeyKJIPCPDHJGWYJT-CMDGGOBGSA-N
MW298.30 g/mol
LogP2.74
Rot. Bonds5

About (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 118735927) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID118735927
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO
InChIInChI=1S/C16H14N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,19H,11H2,(H,17,20)/b9-8+
InChIKeyKJIPCPDHJGWYJT-CMDGGOBGSA-N
XLogP2.74
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 118735927) is (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1CO.
What is the InChIKey of (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KJIPCPDHJGWYJT-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-11-13-5-1-2-7-15(13)17-16(20)9-8-12-4-3-6-14(10-12)18(21)22/h1-10,19H,11H2,(H,17,20)/b9-8+.
What are the key properties of (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 298.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(hydroxymethyl)phenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 118735927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).