N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide

C13H17NO3 — CID 104931813

IUPACN-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
SMILESCCC1(CNC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C13H17NO3/c1-2-13(6-7-13)8-14-12(17)9-4-3-5-10(15)11(9)16/h3-5,15-16H,2,6-8H2,1H3,(H,14,17)
InChIKeyXGDUNYOVVSWNJL-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.02
Rot. Bonds4

About N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide

N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide (PubChem CID 104931813) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
PubChem CID104931813
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
SMILESCCC1(CNC(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C13H17NO3/c1-2-13(6-7-13)8-14-12(17)9-4-3-5-10(15)11(9)16/h3-5,15-16H,2,6-8H2,1H3,(H,14,17)
InChIKeyXGDUNYOVVSWNJL-UHFFFAOYSA-N
XLogP2.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydroxybenzamide
CID 114345330
N-[[1-(bromomethyl)cyclopentyl]methyl]-2,3-dihydroxybenzamide
CID 114345326
4-chloro-N-[(1-ethylcyclopropyl)methyl]-2-hydroxybenzamide
CID 113251997
N-[(1-ethylcyclopropyl)methyl]-2-iodo-3-methylbenzamide
CID 103737209
2-amino-3-chloro-N-[(1-ethylcyclopropyl)methyl]benzamide
CID 114098998
2,3-dihydroxy-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 114344927
3-hydroxy-2-methyl-N-[(1-propylcyclopropyl)methyl]benzamide
CID 103873764
N-[(1-ethylcyclopentyl)methyl]-2-iodo-3-methylbenzamide
CID 103766399
2-amino-N-[(1-ethylcyclobutyl)methyl]benzamide
CID 103822063
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2,3-dihydroxybenzamide
CID 114344926
2,3-dihydroxy-N-[(3-methylpiperidin-3-yl)methyl]benzamide
CID 114345124
3-amino-2-chloro-N-[(1-ethylcyclobutyl)methyl]benzamide
CID 114107092

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide (CID 104931813) is N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide is CCC1(CNC(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide?
The InChIKey is XGDUNYOVVSWNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-13(6-7-13)8-14-12(17)9-4-3-5-10(15)11(9)16/h3-5,15-16H,2,6-8H2,1H3,(H,14,17).
What are the key properties of N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide?
N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide has a molecular weight of 235.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 104931813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).