N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine

C19H21ClN4O5 — CID 24789896

IUPACN-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cncc(Cl)c2)cc1NC1CCCCCCC1
InChIInChI=1S/C19H21ClN4O5/c20-13-8-15(12-21-11-13)29-19-9-16(17(23(25)26)10-18(19)24(27)28)22-14-6-4-2-1-3-5-7-14/h8-12,14,22H,1-7H2
InChIKeyIEXCUFMFDXXMAR-UHFFFAOYSA-N
MW420.85 g/mol
LogP5.87
Rot. Bonds6

About N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine

N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine (PubChem CID 24789896) has the molecular formula C19H21ClN4O5 and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine.

Molecular Properties

Compound NameN-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine
PubChem CID24789896
Molecular FormulaC19H21ClN4O5
Molecular Weight420.85 g/mol
Exact Mass420.12
IUPAC NameN-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cncc(Cl)c2)cc1NC1CCCCCCC1
InChIInChI=1S/C19H21ClN4O5/c20-13-8-15(12-21-11-13)29-19-9-16(17(23(25)26)10-18(19)24(27)28)22-14-6-4-2-1-3-5-7-14/h8-12,14,22H,1-7H2
InChIKeyIEXCUFMFDXXMAR-UHFFFAOYSA-N
XLogP5.87
TPSA120.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
CID 2801118
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
3-[(5-chloro-3-pyridinyl)oxy]-N-methyl-2-nitroaniline
CID 80877347
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
6-(cycloheptylamino)-5-nitro-1,3-dihydroindol-2-one
CID 43451829
2-chloro-4-cyclopentyloxy-5-nitropyridine
CID 170737664
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine?
The IUPAC name of N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine (CID 24789896) is N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine.
What is the SMILES notation for N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine?
The canonical SMILES for N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine is O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cncc(Cl)c2)cc1NC1CCCCCCC1.
What is the InChIKey of N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine?
The InChIKey is IEXCUFMFDXXMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5/c20-13-8-15(12-21-11-13)29-19-9-16(17(23(25)26)10-18(19)24(27)28)22-14-6-4-2-1-3-5-7-14/h8-12,14,22H,1-7H2.
What are the key properties of N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine?
N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine has a molecular weight of 420.85 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-3-pyridinyl)oxy]-2,4-dinitrophenyl]cyclooctanamine is sourced from PubChem (CID 24789896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).