benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide

C13H17NO5 — CID 158436057

IUPACbenzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(C=O)CC.Oc1cccc(O)c1O
InChIInChI=1S/C7H11NO2.C6H6O3/c1-4-8(5-9)7(10)6(2)3;7-4-2-1-3-5(8)6(4)9/h5H,2,4H2,1,3H3;1-3,7-9H
InChIKeyHCFUGZHEZFLFPF-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.37
Rot. Bonds3

About benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide

benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide (PubChem CID 158436057) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide.

Molecular Properties

Compound Namebenzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide
PubChem CID158436057
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namebenzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(C=O)CC.Oc1cccc(O)c1O
InChIInChI=1S/C7H11NO2.C6H6O3/c1-4-8(5-9)7(10)6(2)3;7-4-2-1-3-5(8)6(4)9/h5H,2,4H2,1,3H3;1-3,7-9H
InChIKeyHCFUGZHEZFLFPF-UHFFFAOYSA-N
XLogP1.37
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
benzene-1,2,3-triol
CID 87074018
N-(2-bromophenyl)-N-ethyl-2-methylprop-2-enamide
CID 168864432
N-ethyl-2,3-dihydroxy-N-phenylbenzamide
CID 114343845
N-hydroxy-2-methyl-N-propylprop-2-enamide;phenol
CID 174808908
(2,3-dihydroxyphenyl) N,N-diethylcarbamate
CID 131845695
N-benzyl-2-methyl-N-prop-1-en-2-ylprop-2-enamide
CID 53235919
2,3-dihydroxybenzaldehyde
CID 159243971
benzene-1,2,3,4-tetrol;butan-2-one
CID 174644539
N-[[3-(aminomethyl)phenyl]methyl]-N-formyl-2,3-dihydroxy-6-methylbenzamide
CID 144537532
2-methyl-N-phenyl-N-propylsulfanylprop-2-enamide
CID 20554137
benzene-1,2,3-triol;bismuthane
CID 174447840

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide?
The IUPAC name of benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide (CID 158436057) is benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide.
What is the SMILES notation for benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide?
The canonical SMILES for benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide is C=C(C)C(=O)N(C=O)CC.Oc1cccc(O)c1O.
What is the InChIKey of benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide?
The InChIKey is HCFUGZHEZFLFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C6H6O3/c1-4-8(5-9)7(10)6(2)3;7-4-2-1-3-5(8)6(4)9/h5H,2,4H2,1,3H3;1-3,7-9H.
What are the key properties of benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide?
benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide has a molecular weight of 267.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triol;N-ethyl-N-formyl-2-methylprop-2-enamide is sourced from PubChem (CID 158436057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).