[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide

C11H11ClN4O — CID 88847403

IUPAC[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide
SMILESN#C[N+](=[N-])c1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c12-10-7-9(16(14)8-13)1-2-11(10)15-3-5-17-6-4-15/h1-2,7H,3-6H2
InChIKeyGJFQCPOXOZYYMD-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.32
Rot. Bonds2

About [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide

[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide (PubChem CID 88847403) has the molecular formula C11H11ClN4O and a molecular weight of 250.69 g/mol. Its IUPAC name is [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide.

Molecular Properties

Compound Name[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide
PubChem CID88847403
Molecular FormulaC11H11ClN4O
Molecular Weight250.69 g/mol
Exact Mass250.06
IUPAC Name[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide
SMILESN#C[N+](=[N-])c1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C11H11ClN4O/c12-10-7-9(16(14)8-13)1-2-11(10)15-3-5-17-6-4-15/h1-2,7H,3-6H2
InChIKeyGJFQCPOXOZYYMD-UHFFFAOYSA-N
XLogP2.32
TPSA61.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-pyrrol-1-ylphenyl)morpholine
CID 91674817
3-chloro-2-methyl-6-morpholin-4-ylbenzonitrile
CID 132520506
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(3-chloro-4-morpholin-4-ylphenyl)cyclobutan-1-amine
CID 117420865
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
1-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropan-1-ol
CID 117423222
2-amino-1-(3-chloro-4-morpholin-4-ylphenyl)ethanone
CID 117390089
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
2-morpholin-4-ylbenzonitrile
CID 2737012
(3-chloro-4-morpholin-4-ylanilino)methyl-oxidoazanium
CID 155903761
6-chloro-5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile
CID 154705208

Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide?
The IUPAC name of [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide (CID 88847403) is [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide.
What is the SMILES notation for [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide?
The canonical SMILES for [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide is N#C[N+](=[N-])c1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide?
The InChIKey is GJFQCPOXOZYYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O/c12-10-7-9(16(14)8-13)1-2-11(10)15-3-5-17-6-4-15/h1-2,7H,3-6H2.
What are the key properties of [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide?
[(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide has a molecular weight of 250.69 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-morpholin-4-ylphenyl)-cyanoazaniumylidene]azanide is sourced from PubChem (CID 88847403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).