[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium

C15H14N5O+ — CID 163677394

IUPAC[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium
SMILESN#CC(C(N)=[NH2+])=C(N)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C15H13N5O/c16-8-12(15(18)19)14(17)10-6-7-13(20-9-10)21-11-4-2-1-3-5-11/h1-7,9H,17H2,(H3,18,19)/p+1
InChIKeyOOXOZEBDZKGNIW-UHFFFAOYSA-O
MW280.31 g/mol
LogP0.18
Rot. Bonds4

About [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium

[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium (PubChem CID 163677394) has the molecular formula C15H14N5O+ and a molecular weight of 280.31 g/mol. Its IUPAC name is [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium.

Molecular Properties

Compound Name[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium
PubChem CID163677394
Molecular FormulaC15H14N5O+
Molecular Weight280.31 g/mol
Exact Mass280.12
IUPAC Name[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium
SMILESN#CC(C(N)=[NH2+])=C(N)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C15H13N5O/c16-8-12(15(18)19)14(17)10-6-7-13(20-9-10)21-11-4-2-1-3-5-11/h1-7,9H,17H2,(H3,18,19)/p+1
InChIKeyOOXOZEBDZKGNIW-UHFFFAOYSA-O
XLogP0.18
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium?
The IUPAC name of [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium (CID 163677394) is [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium.
What is the SMILES notation for [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium?
The canonical SMILES for [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium is N#CC(C(N)=[NH2+])=C(N)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium?
The InChIKey is OOXOZEBDZKGNIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13N5O/c16-8-12(15(18)19)14(17)10-6-7-13(20-9-10)21-11-4-2-1-3-5-11/h1-7,9H,17H2,(H3,18,19)/p+1.
What are the key properties of [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium?
[1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium has a molecular weight of 280.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-diamino-2-cyano-3-(6-phenoxy-3-pyridinyl)prop-2-enylidene]azanium is sourced from PubChem (CID 163677394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).