[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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Related Compounds

ethane;1-(6-phenoxy-3-pyridinyl)ethanone
CID 91184231
6-phenoxy-N'-phenylmethoxypyridine-3-carboximidamide
CID 52534295
1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone
CID 161154288
6-(3-methoxyphenoxy)pyridine-3-carbothioamide
CID 24697882
2-[(6-phenoxypyridine-3-carbonyl)amino]acetic acid
CID 163226654
N'-[(4-fluorophenyl)methoxy]-6-phenoxypyridine-3-carboximidamide
CID 60591206
N-[(1-hydroxycyclobutyl)methyl]-6-phenoxypyridine-3-carboxamide
CID 111539349
6-phenoxy-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 87000850
N-[(1-hydroxycyclopentyl)methyl]-6-phenoxypyridine-3-carboxamide
CID 111333099
(Z)-3-amino-2-(4-phenoxybenzenecarboximidoyl)but-2-enenitrile
CID 130470422
6-(4-hydroxyphenoxy)pyridine-3-carboxamide
CID 60868756
(3S)-1-(6-phenoxypyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 94512813

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).