(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H16BrN3O5 — CID 34821228

IUPAC(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC[C@H]1C=CC=C(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C23H16BrN3O5/c1-12-4-2-7-18(25-12)26-20(13-5-3-6-15(10-13)27(30)31)19-21(28)16-11-14(24)8-9-17(16)32-22(19)23(26)29/h2-12,20,25H,1H3/t12-,20+/m0/s1
InChIKeyXWBIOHAPXYUADL-FKIZINRSSA-N
MW494.30 g/mol
LogP4.40
Rot. Bonds3

About (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 34821228) has the molecular formula C23H16BrN3O5 and a molecular weight of 494.30 g/mol. Its IUPAC name is (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID34821228
Molecular FormulaC23H16BrN3O5
Molecular Weight494.30 g/mol
Exact Mass493.03
IUPAC Name(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC[C@H]1C=CC=C(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)N1
InChIInChI=1S/C23H16BrN3O5/c1-12-4-2-7-18(25-12)26-20(13-5-3-6-15(10-13)27(30)31)19-21(28)16-11-14(24)8-9-17(16)32-22(19)23(26)29/h2-12,20,25H,1H3/t12-,20+/m0/s1
InChIKeyXWBIOHAPXYUADL-FKIZINRSSA-N
XLogP4.40
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
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

7-bromo-1-(3-nitrophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706934
2-(4-bromophenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855363
butyl 4-[7-bromo-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854358
7-bromo-1-(3-nitrophenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963596
7-chloro-2-(3-methylphenyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853018
2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855364
2,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3816143
7-bromo-1,2-bis(3-chlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854898
2-(4-ethoxyphenyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852018
7-bromo-1-(3-bromophenyl)-2-(3-chlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854377
7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3897236
2-(6-methyl-2-pyridinyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3970415

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 34821228) is (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C[C@H]1C=CC=C(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)N1.
What is the InChIKey of (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XWBIOHAPXYUADL-FKIZINRSSA-N. The full InChI is InChI=1S/C23H16BrN3O5/c1-12-4-2-7-18(25-12)26-20(13-5-3-6-15(10-13)27(30)31)19-21(28)16-11-14(24)8-9-17(16)32-22(19)23(26)29/h2-12,20,25H,1H3/t12-,20+/m0/s1.
What are the key properties of (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 494.30 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-2-[(2S)-2-methyl-1,2-dihydropyridin-6-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 34821228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).