3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

C16H14N4O3 — CID 88862096

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2cccnc2)c1)NO
InChIInChI=1S/C16H14N4O3/c21-15(20-23)7-6-12-3-1-5-14(9-12)16(22)19-18-11-13-4-2-8-17-10-13/h1-11,23H,(H,19,22)(H,20,21)/b7-6+,18-11+
InChIKeyHLLVYHGUDPDATC-VBLHKXDKSA-N
MW310.31 g/mol
LogP1.36
Rot. Bonds5

About 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (PubChem CID 88862096) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
PubChem CID88862096
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESO=C(/C=C/c1cccc(C(=O)N/N=C/c2cccnc2)c1)NO
InChIInChI=1S/C16H14N4O3/c21-15(20-23)7-6-12-3-1-5-14(9-12)16(22)19-18-11-13-4-2-8-17-10-13/h1-11,23H,(H,19,22)(H,20,21)/b7-6+,18-11+
InChIKeyHLLVYHGUDPDATC-VBLHKXDKSA-N
XLogP1.36
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-pyridin-3-ylbenzamide
CID 23557297
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 88862108

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (CID 88862096) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is O=C(/C=C/c1cccc(C(=O)N/N=C/c2cccnc2)c1)NO.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The InChIKey is HLLVYHGUDPDATC-VBLHKXDKSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-15(20-23)7-6-12-3-1-5-14(9-12)16(22)19-18-11-13-4-2-8-17-10-13/h1-11,23H,(H,19,22)(H,20,21)/b7-6+,18-11+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide has a molecular weight of 310.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is sourced from PubChem (CID 88862096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).