4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol

C14H17ClN6O3 — CID 169378112

IUPAC4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C(N)=N1
InChIInChI=1S/C14H17ClN6O3/c15-8-6-10(11(22)7-9(8)21(23)24)20-13(17)18-12(16)19-14(20)4-2-1-3-5-14/h6-7,22H,1-5H2,(H4,16,17,18,19)
InChIKeyVHGWPIKULJBYMQ-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.06
Rot. Bonds2

About 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol

4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol (PubChem CID 169378112) has the molecular formula C14H17ClN6O3 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
PubChem CID169378112
Molecular FormulaC14H17ClN6O3
Molecular Weight352.78 g/mol
Exact Mass352.11
IUPAC Name4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C(N)=N1
InChIInChI=1S/C14H17ClN6O3/c15-8-6-10(11(22)7-9(8)21(23)24)20-13(17)18-12(16)19-14(20)4-2-1-3-5-14/h6-7,22H,1-5H2,(H4,16,17,18,19)
InChIKeyVHGWPIKULJBYMQ-UHFFFAOYSA-N
XLogP2.06
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The IUPAC name of 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol (CID 169378112) is 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol.
What is the SMILES notation for 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The canonical SMILES for 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol is NC1=NC2(CCCCC2)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C(N)=N1.
What is the InChIKey of 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The InChIKey is VHGWPIKULJBYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O3/c15-8-6-10(11(22)7-9(8)21(23)24)20-13(17)18-12(16)19-14(20)4-2-1-3-5-14/h6-7,22H,1-5H2,(H4,16,17,18,19).
What are the key properties of 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol has a molecular weight of 352.78 g/mol, XLogP of 2.06, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol is sourced from PubChem (CID 169378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).