(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

C18H14N4O3 — CID 130454422

IUPAC(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1c1nc2cc(-c3cccc([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C18H14N4O3/c19-11-21-8-2-5-16(21)18-20-15-10-13(6-7-17(15)25-18)12-3-1-4-14(9-12)22(23)24/h1,3-4,6-7,9-10,16H,2,5,8H2/t16-/m0/s1
InChIKeyUNCUIPWWNIWZAQ-INIZCTEOSA-N
MW334.34 g/mol
LogP4.02
Rot. Bonds3

About (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454422) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
PubChem CID130454422
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC[C@H]1c1nc2cc(-c3cccc([N+](=O)[O-])c3)ccc2o1
InChIInChI=1S/C18H14N4O3/c19-11-21-8-2-5-16(21)18-20-15-10-13(6-7-17(15)25-18)12-3-1-4-14(9-12)22(23)24/h1,3-4,6-7,9-10,16H,2,5,8H2/t16-/m0/s1
InChIKeyUNCUIPWWNIWZAQ-INIZCTEOSA-N
XLogP4.02
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (CID 130454422) is (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is N#CN1CCC[C@H]1c1nc2cc(-c3cccc([N+](=O)[O-])c3)ccc2o1.
What is the InChIKey of (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is UNCUIPWWNIWZAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H14N4O3/c19-11-21-8-2-5-16(21)18-20-15-10-13(6-7-17(15)25-18)12-3-1-4-14(9-12)22(23)24/h1,3-4,6-7,9-10,16H,2,5,8H2/t16-/m0/s1.
What are the key properties of (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
(2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 334.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(3-nitrophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).