(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C19H15BrN2O5 — CID 98364286

IUPAC(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@H]1N[C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21
InChIInChI=1S/C19H15BrN2O5/c20-9-4-3-5-10(8-9)22-17(24)13-14(18(22)25)16(19(26)27)21-15(13)11-6-1-2-7-12(11)23/h1-8,13-16,21,23H,(H,26,27)/t13-,14+,15-,16-/m0/s1
InChIKeyUXPNNSRPGORKSY-FZKCQIBNSA-N
MW431.24 g/mol
LogP2.06
Rot. Bonds3

About (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 98364286) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID98364286
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)[C@H]1N[C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21
InChIInChI=1S/C19H15BrN2O5/c20-9-4-3-5-10(8-9)22-17(24)13-14(18(22)25)16(19(26)27)21-15(13)11-6-1-2-7-12(11)23/h1-8,13-16,21,23H,(H,26,27)/t13-,14+,15-,16-/m0/s1
InChIKeyUXPNNSRPGORKSY-FZKCQIBNSA-N
XLogP2.06
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,3aS,6aR)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51705405
(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
(1R,3R,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98762773
(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100822634
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7622653
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124773226
(1R,3S,3aR,6aR)-1-(3-ethoxy-2-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 99736691
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
10-benzhydrylidene-4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2871616
1-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 6619094

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 98364286) is (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)[C@H]1N[C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21.
What is the InChIKey of (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is UXPNNSRPGORKSY-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c20-9-4-3-5-10(8-9)22-17(24)13-14(18(22)25)16(19(26)27)21-15(13)11-6-1-2-7-12(11)23/h1-8,13-16,21,23H,(H,26,27)/t13-,14+,15-,16-/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 431.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 98364286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).