N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C17H17N3O4 — CID 135613639

IUPACN-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H17N3O4/c1-11(19-17(24)12-5-3-2-4-6-12)16(23)20-18-10-13-7-8-14(21)9-15(13)22/h2-11,21-22H,1H3,(H,19,24)(H,20,23)/b18-10+
InChIKeyRPLRELPANJTWCR-VCHYOVAHSA-N
MW327.34 g/mol
LogP1.37
Rot. Bonds5

About N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 135613639) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID135613639
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H17N3O4/c1-11(19-17(24)12-5-3-2-4-6-12)16(23)20-18-10-13-7-8-14(21)9-15(13)22/h2-11,21-22H,1H3,(H,19,24)(H,20,23)/b18-10+
InChIKeyRPLRELPANJTWCR-VCHYOVAHSA-N
XLogP1.37
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 135613639) is N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is RPLRELPANJTWCR-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11(19-17(24)12-5-3-2-4-6-12)16(23)20-18-10-13-7-8-14(21)9-15(13)22/h2-11,21-22H,1H3,(H,19,24)(H,20,23)/b18-10+.
What are the key properties of N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 327.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 135613639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).