(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H12BrN3O6 — CID 41075343

IUPAC(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C21H12BrN3O6/c1-10-8-16(23-31-10)24-18(11-2-5-13(6-3-11)25(28)29)17-19(26)14-9-12(22)4-7-15(14)30-20(17)21(24)27/h2-9,18H,1H3/t18-/m0/s1
InChIKeyBYWKGOBFMDPYKH-SFHVURJKSA-N
MW482.25 g/mol
LogP4.51
Rot. Bonds3

About (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41075343) has the molecular formula C21H12BrN3O6 and a molecular weight of 482.25 g/mol. Its IUPAC name is (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID41075343
Molecular FormulaC21H12BrN3O6
Molecular Weight482.25 g/mol
Exact Mass480.99
IUPAC Name(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C21H12BrN3O6/c1-10-8-16(23-31-10)24-18(11-2-5-13(6-3-11)25(28)29)17-19(26)14-9-12(22)4-7-15(14)30-20(17)21(24)27/h2-9,18H,1H3/t18-/m0/s1
InChIKeyBYWKGOBFMDPYKH-SFHVURJKSA-N
XLogP4.51
TPSA119.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
7-bromo-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4902958
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
(1R)-2-(5-methyl-1,2-oxazol-3-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7596232
6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4903810
(1S)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7598668
(1R)-1-(4-methoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7632172
(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540
(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2012883
7-bromo-2-[2-(dimethylamino)ethyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705639
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911918
7-bromo-1-(4-methylphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819701

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41075343) is (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BYWKGOBFMDPYKH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H12BrN3O6/c1-10-8-16(23-31-10)24-18(11-2-5-13(6-3-11)25(28)29)17-19(26)14-9-12(22)4-7-15(14)30-20(17)21(24)27/h2-9,18H,1H3/t18-/m0/s1.
What are the key properties of (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.25 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41075343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).