7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H18BrN3O5 — CID 4705639

IUPAC7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCN(C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O5/c1-23(2)9-10-24-18(12-3-6-14(7-4-12)25(28)29)17-19(26)15-11-13(22)5-8-16(15)30-20(17)21(24)27/h3-8,11,18H,9-10H2,1-2H3
InChIKeyTUPUTXCDSHKXOM-UHFFFAOYSA-N
MW472.30 g/mol
LogP3.57
Rot. Bonds5

About 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705639) has the molecular formula C21H18BrN3O5 and a molecular weight of 472.30 g/mol. Its IUPAC name is 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705639
Molecular FormulaC21H18BrN3O5
Molecular Weight472.30 g/mol
Exact Mass471.04
IUPAC Name7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCN(C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H18BrN3O5/c1-23(2)9-10-24-18(12-3-6-14(7-4-12)25(28)29)17-19(26)15-11-13(22)5-8-16(15)30-20(17)21(24)27/h3-8,11,18H,9-10H2,1-2H3
InChIKeyTUPUTXCDSHKXOM-UHFFFAOYSA-N
XLogP3.57
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(1R)-2-[3-(dimethylamino)propyl]-7-fluoro-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066651
7-bromo-2-[2-(4-methoxyphenyl)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820396
(1R)-1-(4-bromophenyl)-2-[2-(dimethylamino)ethyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2212038
7-bromo-2-(3-morpholin-4-ylpropyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705192
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
7-bromo-1-(3-chlorophenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705667
2-[2-(diethylamino)ethyl]-7-ethyl-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472837
1-(3-bromophenyl)-2-[2-(dimethylamino)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705582
7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3845700
2-[3-(dimethylamino)propyl]-6-ethoxy-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472555
7-bromo-2-[2-(diethylamino)ethyl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705415
2-[2-(dimethylamino)ethyl]-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705578

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705639) is 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CN(C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is TUPUTXCDSHKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O5/c1-23(2)9-10-24-18(12-3-6-14(7-4-12)25(28)29)17-19(26)15-11-13(22)5-8-16(15)30-20(17)21(24)27/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 472.30 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).