2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid

C10H14Cl2N4O4 — CID 117067498

IUPAC2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid
SMILESNC(N)=NCCCOc1ccc(Cl)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C10H13Cl2N3O.HNO3/c11-8-3-2-7(6-9(8)12)16-5-1-4-15-10(13)14;2-1(3)4/h2-3,6H,1,4-5H2,(H4,13,14,15);(H,2,3,4)
InChIKeyCIICMXFETXACQF-UHFFFAOYSA-N
MW325.15 g/mol
LogP1.69
Rot. Bonds5

About 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid

2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid (PubChem CID 117067498) has the molecular formula C10H14Cl2N4O4 and a molecular weight of 325.15 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid
PubChem CID117067498
Molecular FormulaC10H14Cl2N4O4
Molecular Weight325.15 g/mol
Exact Mass324.04
IUPAC Name2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid
SMILESNC(N)=NCCCOc1ccc(Cl)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C10H13Cl2N3O.HNO3/c11-8-3-2-7(6-9(8)12)16-5-1-4-15-10(13)14;2-1(3)4/h2-3,6H,1,4-5H2,(H4,13,14,15);(H,2,3,4)
InChIKeyCIICMXFETXACQF-UHFFFAOYSA-N
XLogP1.69
TPSA137.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.69
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-[2-(4-chlorophenoxy)ethyl]guanidine;nitric acid
CID 117067467
2-[2-(3-chloro-4-methylphenoxy)ethyl]guanidine
CID 154150076
3-(3,4-dichlorophenoxy)propanethioamide
CID 61000629
2-(3,4-dichlorophenoxy)-N'-methylethanimidamide
CID 3297094
3-(3-chloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 55035416
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
4-(2-azidoethoxy)-1,2-dichlorobenzene
CID 61397043
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
4-(3,4-dichlorophenoxy)-1-hydroxybutan-2-one
CID 95459695
2-[3-(4-fluorophenoxy)propoxy]guanidine;nitric acid
CID 117067931

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid (CID 117067498) is 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid is NC(N)=NCCCOc1ccc(Cl)c(Cl)c1.O=[N+]([O-])O.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid?
The InChIKey is CIICMXFETXACQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3O.HNO3/c11-8-3-2-7(6-9(8)12)16-5-1-4-15-10(13)14;2-1(3)4/h2-3,6H,1,4-5H2,(H4,13,14,15);(H,2,3,4).
What are the key properties of 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid?
2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid has a molecular weight of 325.15 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)propyl]guanidine;nitric acid is sourced from PubChem (CID 117067498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).