2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

C21H19BrN2O7 — CID 66933646

IUPAC2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc([N+](=O)[O-])ccc4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrN2O7/c1-23-5-4-11(14(23)9-25)19-15(26)7-16(27)20-17(28)8-18(31-21(19)20)12-6-10(24(29)30)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1
InChIKeyFPLRFIGCPLRMCT-RISCZKNCSA-N
MW491.29 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one

2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (PubChem CID 66933646) has the molecular formula C21H19BrN2O7 and a molecular weight of 491.29 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
PubChem CID66933646
Molecular FormulaC21H19BrN2O7
Molecular Weight491.29 g/mol
Exact Mass490.04
IUPAC Name2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
SMILESCN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc([N+](=O)[O-])ccc4Br)oc23)[C@@H]1CO
InChIInChI=1S/C21H19BrN2O7/c1-23-5-4-11(14(23)9-25)19-15(26)7-16(27)20-17(28)8-18(31-21(19)20)12-6-10(24(29)30)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1
InChIKeyFPLRFIGCPLRMCT-RISCZKNCSA-N
XLogP3.32
TPSA137.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The IUPAC name of 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one (CID 66933646) is 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one.
What is the SMILES notation for 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The canonical SMILES for 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4cc([N+](=O)[O-])ccc4Br)oc23)[C@@H]1CO.
What is the InChIKey of 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
The InChIKey is FPLRFIGCPLRMCT-RISCZKNCSA-N. The full InChI is InChI=1S/C21H19BrN2O7/c1-23-5-4-11(14(23)9-25)19-15(26)7-16(27)20-17(28)8-18(31-21(19)20)12-6-10(24(29)30)2-3-13(12)22/h2-3,6-8,11,14,25-27H,4-5,9H2,1H3/t11-,14+/m1/s1.
What are the key properties of 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one?
2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one has a molecular weight of 491.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one is sourced from PubChem (CID 66933646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).