methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate

C19H15N3O4 — CID 135055979

IUPACmethyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)NC=C([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O4/c1-26-18(23)19(15-5-3-2-4-6-15)17(16(12-21-19)22(24)25)14-9-7-13(11-20)8-10-14/h2-10,12,17,21H,1H3/t17-,19-/m0/s1
InChIKeyAVCRAVQUGKQYER-HKUYNNGSSA-N
MW349.35 g/mol
LogP2.43
Rot. Bonds4

About methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate

methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate (PubChem CID 135055979) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
PubChem CID135055979
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccccc2)NC=C([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1
InChIInChI=1S/C19H15N3O4/c1-26-18(23)19(15-5-3-2-4-6-15)17(16(12-21-19)22(24)25)14-9-7-13(11-20)8-10-14/h2-10,12,17,21H,1H3/t17-,19-/m0/s1
InChIKeyAVCRAVQUGKQYER-HKUYNNGSSA-N
XLogP2.43
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate (CID 135055979) is methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate is COC(=O)[C@@]1(c2ccccc2)NC=C([N+](=O)[O-])[C@@H]1c1ccc(C#N)cc1.
What is the InChIKey of methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate?
The InChIKey is AVCRAVQUGKQYER-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-26-18(23)19(15-5-3-2-4-6-15)17(16(12-21-19)22(24)25)14-9-7-13(11-20)8-10-14/h2-10,12,17,21H,1H3/t17-,19-/m0/s1.
What are the key properties of methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate?
methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-cyanophenyl)-4-nitro-2-phenyl-1,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 135055979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).