2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium

C21H20BrN2O3+ — CID 2242750

IUPAC2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1
InChIInChI=1S/C21H19BrN2O3/c1-23(2)10-11-24-18(13-6-4-3-5-7-13)17-19(25)15-12-14(22)8-9-16(15)27-20(17)21(24)26/h3-9,12,18H,10-11H2,1-2H3/p+1/t18-/m1/s1
InChIKeyDFBMNDNOWRVTLC-GOSISDBHSA-O
MW428.31 g/mol
LogP2.25
Rot. Bonds4

About 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium

2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium (PubChem CID 2242750) has the molecular formula C21H20BrN2O3+ and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
PubChem CID2242750
Molecular FormulaC21H20BrN2O3+
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC Name2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
SMILESC[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1
InChIInChI=1S/C21H19BrN2O3/c1-23(2)10-11-24-18(13-6-4-3-5-7-13)17-19(25)15-12-14(22)8-9-16(15)27-20(17)21(24)26/h3-9,12,18H,10-11H2,1-2H3/p+1/t18-/m1/s1
InChIKeyDFBMNDNOWRVTLC-GOSISDBHSA-O
XLogP2.25
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium with MolForge

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Related Compounds

3-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242759
7-bromo-2-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5153026
3-[(1R)-7-fluoro-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 7196572
7-bromo-1-phenyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3891711
2-[(1R)-6-methoxy-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7645643
(1R)-7-bromo-2-(furan-2-ylmethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2003196
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3457590
7-bromo-2-(2-methoxyethyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706173
7-bromo-1-(4-ethoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3767517
2-[(1S)-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
CID 2014152
2-[7-bromo-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
CID 3356487

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium (CID 2242750) is 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium is C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1.
What is the InChIKey of 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
The InChIKey is DFBMNDNOWRVTLC-GOSISDBHSA-O. The full InChI is InChI=1S/C21H19BrN2O3/c1-23(2)10-11-24-18(13-6-4-3-5-7-13)17-19(25)15-12-14(22)8-9-16(15)27-20(17)21(24)26/h3-9,12,18H,10-11H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium?
2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium has a molecular weight of 428.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium is sourced from PubChem (CID 2242750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).