phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate

C14H11N3O2 — CID 88974406

IUPACphenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate
SMILESN#CN/C(=N\c1cccc(O)c1)Oc1ccccc1
InChIInChI=1S/C14H11N3O2/c15-10-16-14(19-13-7-2-1-3-8-13)17-11-5-4-6-12(18)9-11/h1-9,18H,(H,16,17)
InChIKeyBKBZTFWTRCYXOU-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.53
Rot. Bonds2

About phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate

phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate (PubChem CID 88974406) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate
PubChem CID88974406
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Namephenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate
SMILESN#CN/C(=N\c1cccc(O)c1)Oc1ccccc1
InChIInChI=1S/C14H11N3O2/c15-10-16-14(19-13-7-2-1-3-8-13)17-11-5-4-6-12(18)9-11/h1-9,18H,(H,16,17)
InChIKeyBKBZTFWTRCYXOU-UHFFFAOYSA-N
XLogP2.53
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate (CID 88974406) is phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate is N#CN/C(=N\c1cccc(O)c1)Oc1ccccc1.
What is the InChIKey of phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate?
The InChIKey is BKBZTFWTRCYXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-10-16-14(19-13-7-2-1-3-8-13)17-11-5-4-6-12(18)9-11/h1-9,18H,(H,16,17).
What are the key properties of phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate?
phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate has a molecular weight of 253.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate is sourced from PubChem (CID 88974406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).