aziridine-2-carbonitrile;4-phenylbenzoic acid

C16H14N2O2 — CID 88741097

IUPACaziridine-2-carbonitrile;4-phenylbenzoic acid
SMILESN#CC1CN1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O2.C3H4N2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;4-1-3-2-5-3/h1-9H,(H,14,15);3,5H,2H2
InChIKeyJVJGRDIXFUBAIK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.53
Rot. Bonds2

About aziridine-2-carbonitrile;4-phenylbenzoic acid

aziridine-2-carbonitrile;4-phenylbenzoic acid (PubChem CID 88741097) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is aziridine-2-carbonitrile;4-phenylbenzoic acid.

Molecular Properties

Compound Nameaziridine-2-carbonitrile;4-phenylbenzoic acid
PubChem CID88741097
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Nameaziridine-2-carbonitrile;4-phenylbenzoic acid
SMILESN#CC1CN1.O=C(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H10O2.C3H4N2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;4-1-3-2-5-3/h1-9H,(H,14,15);3,5H,2H2
InChIKeyJVJGRDIXFUBAIK-UHFFFAOYSA-N
XLogP2.53
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine-2-carbonitrile;4-phenylbenzoic acid?
The IUPAC name of aziridine-2-carbonitrile;4-phenylbenzoic acid (CID 88741097) is aziridine-2-carbonitrile;4-phenylbenzoic acid.
What is the SMILES notation for aziridine-2-carbonitrile;4-phenylbenzoic acid?
The canonical SMILES for aziridine-2-carbonitrile;4-phenylbenzoic acid is N#CC1CN1.O=C(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of aziridine-2-carbonitrile;4-phenylbenzoic acid?
The InChIKey is JVJGRDIXFUBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C3H4N2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;4-1-3-2-5-3/h1-9H,(H,14,15);3,5H,2H2.
What are the key properties of aziridine-2-carbonitrile;4-phenylbenzoic acid?
aziridine-2-carbonitrile;4-phenylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine-2-carbonitrile;4-phenylbenzoic acid is sourced from PubChem (CID 88741097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).