2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride

C14H19Cl2N3O2 — CID 120908226

IUPAC2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC3(CCNC3)C2)cc1Cl
InChIInChI=1S/C14H18ClN3O2.ClH/c15-12-7-11(1-2-13(12)18(19)20)8-17-6-4-14(10-17)3-5-16-9-14;/h1-2,7,16H,3-6,8-10H2;1H
InChIKeyCJEUWIKKEJINQE-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.86
Rot. Bonds3

About 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride

2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride (PubChem CID 120908226) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
PubChem CID120908226
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Name2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC3(CCNC3)C2)cc1Cl
InChIInChI=1S/C14H18ClN3O2.ClH/c15-12-7-11(1-2-13(12)18(19)20)8-17-6-4-14(10-17)3-5-16-9-14;/h1-2,7,16H,3-6,8-10H2;1H
InChIKeyCJEUWIKKEJINQE-UHFFFAOYSA-N
XLogP2.86
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The IUPAC name of 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride (CID 120908226) is 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride.
What is the SMILES notation for 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The canonical SMILES for 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCC3(CCNC3)C2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
The InChIKey is CJEUWIKKEJINQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2.ClH/c15-12-7-11(1-2-13(12)18(19)20)8-17-6-4-14(10-17)3-5-16-9-14;/h1-2,7,16H,3-6,8-10H2;1H.
What are the key properties of 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride?
2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride has a molecular weight of 332.23 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride is sourced from PubChem (CID 120908226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).