2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid

C9H13ClN4O4 — CID 117067467

IUPAC2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
SMILESNC(N)=NCCOc1ccc(Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C9H12ClN3O.HNO3/c10-7-1-3-8(4-2-7)14-6-5-13-9(11)12;2-1(3)4/h1-4H,5-6H2,(H4,11,12,13);(H,2,3,4)
InChIKeyFCZFOSQOBSKUCI-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.64
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid

2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid (PubChem CID 117067467) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
PubChem CID117067467
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
SMILESNC(N)=NCCOc1ccc(Cl)cc1.O=[N+]([O-])O
InChIInChI=1S/C9H12ClN3O.HNO3/c10-7-1-3-8(4-2-7)14-6-5-13-9(11)12;2-1(3)4/h1-4H,5-6H2,(H4,11,12,13);(H,2,3,4)
InChIKeyFCZFOSQOBSKUCI-UHFFFAOYSA-N
XLogP0.64
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-fluorophenoxy)propyl]guanidine;nitric acid
CID 117067493
2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid
CID 117067498
2-[2-(4-phenylphenoxy)ethyl]guanidine
CID 95464158
2-[2-(3-chloro-4-methylphenoxy)ethyl]guanidine
CID 154150076
2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119117520
1-chloro-4-(nitromethoxy)benzene
CID 68968293
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931
N'-[2-(4-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920656
2-(2-naphthalen-2-yloxyethyl)guanidine;hydroiodide
CID 75419016
2-[2-(6-bromonaphthalen-2-yl)oxyethyl]guanidine
CID 110917511
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid (CID 117067467) is 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid is NC(N)=NCCOc1ccc(Cl)cc1.O=[N+]([O-])O.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid?
The InChIKey is FCZFOSQOBSKUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O.HNO3/c10-7-1-3-8(4-2-7)14-6-5-13-9(11)12;2-1(3)4/h1-4H,5-6H2,(H4,11,12,13);(H,2,3,4).
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid?
2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid has a molecular weight of 276.68 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid is sourced from PubChem (CID 117067467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).