(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

C24H15ClN4O5 — CID 6557168

IUPAC(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
SMILESN#CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1
InChIInChI=1S/C24H15ClN4O5/c25-16-6-1-2-7-17(16)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-4-3-5-15(11-14)29(33)34/h1-11,18-21H/t18-,19+,20-,21-/m1/s1
InChIKeyYBWBKNWQBNGMGI-PLACYPQZSA-N
MW474.86 g/mol
LogP3.27
Rot. Bonds4

About (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile

(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (PubChem CID 6557168) has the molecular formula C24H15ClN4O5 and a molecular weight of 474.86 g/mol. Its IUPAC name is (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.

Molecular Properties

Compound Name(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
PubChem CID6557168
Molecular FormulaC24H15ClN4O5
Molecular Weight474.86 g/mol
Exact Mass474.07
IUPAC Name(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
SMILESN#CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1
InChIInChI=1S/C24H15ClN4O5/c25-16-6-1-2-7-17(16)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-4-3-5-15(11-14)29(33)34/h1-11,18-21H/t18-,19+,20-,21-/m1/s1
InChIKeyYBWBKNWQBNGMGI-PLACYPQZSA-N
XLogP3.27
TPSA124.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 53.27
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9aS,9bR)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 51671443
(3aR,4S,9aS,9bS)-2-(4-methylphenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 41031049
(3aS,4S,9aR,9bS)-2-(4-bromophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 98456630
(3aR,4R,9aR,9bS)-2-(3-fluorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 98456634
(1R,11S,12R,16S)-14-(2,4-dichlorophenyl)-11-(3-nitrobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98148884
(3aR,4S,9aR,9bS)-4-benzoyl-2-(4-fluorophenyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile
CID 6357093
(3aR,4S,9aS,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493893
(3aR,4S,9aR,9bS)-8-benzoyl-4-(4-chlorobenzoyl)-2-(2-methoxy-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 98493897
(10R,11S,15S,16R)-16-benzoyl-13-(2-chloro-5-nitrophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
CID 51555773
8-benzoyl-4-(4-chlorobenzoyl)-2-(4-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 4921571
(3aR,4S,9aS,9bR)-8-benzoyl-4-(3-bromo-4-methoxybenzoyl)-2-(2-methyl-5-nitrophenyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 99670736
(1R,11S,12R,16S)-11-(3-nitrobenzoyl)-14-[2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98146270

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The IUPAC name of (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile (CID 6557168) is (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile.
What is the SMILES notation for (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The canonical SMILES for (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is N#CC1=C[C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2C=C1.
What is the InChIKey of (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
The InChIKey is YBWBKNWQBNGMGI-PLACYPQZSA-N. The full InChI is InChI=1S/C24H15ClN4O5/c25-16-6-1-2-7-17(16)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-4-3-5-15(11-14)29(33)34/h1-11,18-21H/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile?
(3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile has a molecular weight of 474.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aR,9bR)-2-(2-chlorophenyl)-4-(3-nitrobenzoyl)-1,3-dioxo-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-8-carbonitrile is sourced from PubChem (CID 6557168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).