N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide

C12H17N3O4 — CID 107728912

IUPACN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
SMILESCCC(C/C(N)=N/O)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-2-8(6-11(13)15-19)14-12(18)7-3-4-9(16)10(17)5-7/h3-5,8,16-17,19H,2,6H2,1H3,(H2,13,15)(H,14,18)
InChIKeyFCHVLLWSAISYJQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.74
Rot. Bonds5

About N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide

N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide (PubChem CID 107728912) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
PubChem CID107728912
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide
SMILESCCC(C/C(N)=N/O)NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17N3O4/c1-2-8(6-11(13)15-19)14-12(18)7-3-4-9(16)10(17)5-7/h3-5,8,16-17,19H,2,6H2,1H3,(H2,13,15)(H,14,18)
InChIKeyFCHVLLWSAISYJQ-UHFFFAOYSA-N
XLogP0.74
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-1-hydroxyiminopentan-3-yl)-3,4-difluorobenzamide
CID 76947874
N-(1-amino-1-hydroxyiminopentan-3-yl)-4-methylbenzamide
CID 76947753
N-(1-amino-1-hydroxyiminopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 76977862
N-(1-amino-1-hydroxyiminopentan-3-yl)-5-methylpyridine-3-carboxamide
CID 77072497
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-bromo-5-chlorobenzamide
CID 107940559
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
CID 55101444
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pentan-3-ylbenzamide
CID 43332996
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-2-bromo-4-chlorobenzamide
CID 107992470
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
N-[2-[(1-amino-1-hydroxyiminopentan-3-yl)amino]ethyl]-4-methylbenzamide
CID 77026878
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104671999
4-hydroxy-N-[(2R)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 103958340

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide (CID 107728912) is N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide is CCC(C/C(N)=N/O)NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide?
The InChIKey is FCHVLLWSAISYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-8(6-11(13)15-19)14-12(18)7-3-4-9(16)10(17)5-7/h3-5,8,16-17,19H,2,6H2,1H3,(H2,13,15)(H,14,18).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide?
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide has a molecular weight of 267.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).