5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide

C18H17BrN2O5 — CID 2401892

IUPAC5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide
SMILES[H]/N=c1\occ(C(=O)c2cc(Br)ccc2O)cc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C18H17BrN2O5/c19-11-3-4-15(22)13(7-11)16(23)10-6-14(17(20)26-9-10)18(24)21-8-12-2-1-5-25-12/h3-4,6-7,9,12,20,22H,1-2,5,8H2,(H,21,24)/b20-17-/t12-/m1/s1
InChIKeyGHSNNVVZCSXWGC-AQNJYJFJSA-N
MW421.25 g/mol
LogP2.37
Rot. Bonds5

About 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide

5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide (PubChem CID 2401892) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide
PubChem CID2401892
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Name5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide
SMILES[H]/N=c1\occ(C(=O)c2cc(Br)ccc2O)cc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C18H17BrN2O5/c19-11-3-4-15(22)13(7-11)16(23)10-6-14(17(20)26-9-10)18(24)21-8-12-2-1-5-25-12/h3-4,6-7,9,12,20,22H,1-2,5,8H2,(H,21,24)/b20-17-/t12-/m1/s1
InChIKeyGHSNNVVZCSXWGC-AQNJYJFJSA-N
XLogP2.37
TPSA112.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 167556790
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
6-bromo-2-methyl-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 46291470
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135733302
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
6-bromo-2-(2-chlorophenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184810
4,5-dibromo-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 25402358
6-bromo-N-[[(2S)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 39977668
2-fluoro-4-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 113355583
2,4,5-trimethyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95970650
6-bromo-2-(4-methylphenyl)imino-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 95184750

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide?
The IUPAC name of 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide (CID 2401892) is 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide.
What is the SMILES notation for 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide?
The canonical SMILES for 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide is [H]/N=c1\occ(C(=O)c2cc(Br)ccc2O)cc1C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide?
The InChIKey is GHSNNVVZCSXWGC-AQNJYJFJSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c19-11-3-4-15(22)13(7-11)16(23)10-6-14(17(20)26-9-10)18(24)21-8-12-2-1-5-25-12/h3-4,6-7,9,12,20,22H,1-2,5,8H2,(H,21,24)/b20-17-/t12-/m1/s1.
What are the key properties of 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide?
5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-hydroxybenzoyl)-2-imino-N-[[(2R)-oxolan-2-yl]methyl]pyran-3-carboxamide is sourced from PubChem (CID 2401892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).