1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H18BrClN2O3 — CID 2954055

IUPAC1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccc(Br)c1
InChIInChI=1S/C21H18BrClN2O3/c1-24(2)8-9-25-18(12-4-3-5-13(22)10-12)17-19(26)15-11-14(23)6-7-16(15)28-20(17)21(25)27/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeySNKVTMYVUGIZQE-UHFFFAOYSA-N
MW461.74 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2954055) has the molecular formula C21H18BrClN2O3 and a molecular weight of 461.74 g/mol. Its IUPAC name is 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2954055
Molecular FormulaC21H18BrClN2O3
Molecular Weight461.74 g/mol
Exact Mass460.02
IUPAC Name1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccc(Br)c1
InChIInChI=1S/C21H18BrClN2O3/c1-24(2)8-9-25-18(12-4-3-5-13(22)10-12)17-19(26)15-11-14(23)6-7-16(15)28-20(17)21(25)27/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeySNKVTMYVUGIZQE-UHFFFAOYSA-N
XLogP4.32
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.74
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2954055) is 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CN(C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2C1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SNKVTMYVUGIZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O3/c1-24(2)8-9-25-18(12-4-3-5-13(22)10-12)17-19(26)15-11-14(23)6-7-16(15)28-20(17)21(25)27/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 461.74 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-7-chloro-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).