5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C14H17ClN6O2 — CID 169373497

IUPAC5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2Cl)C(N)=N1
InChIInChI=1S/C14H17ClN6O2/c15-10-8-9(21(22)23)4-5-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,16,17,18,19)
InChIKeyVRLKBOWHGFFHGY-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.36
Rot. Bonds2

About 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373497) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373497
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2Cl)C(N)=N1
InChIInChI=1S/C14H17ClN6O2/c15-10-8-9(21(22)23)4-5-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,16,17,18,19)
InChIKeyVRLKBOWHGFFHGY-UHFFFAOYSA-N
XLogP2.36
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
CID 169373500
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
CID 169378112
5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377929
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
5-[4-chloro-5-(2,3-dichlorophenoxy)-2-nitrophenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375660
5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373922
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
CID 169374112
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373915
5-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376157
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373497) is 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2Cl)C(N)=N1.
What is the InChIKey of 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is VRLKBOWHGFFHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c15-10-8-9(21(22)23)4-5-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,16,17,18,19).
What are the key properties of 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 336.78 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).