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

C14H18N6O3 — CID 169373500

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2O)C(N)=N1
InChIInChI=1S/C14H18N6O3/c15-12-17-13(16)19(14(18-12)6-2-1-3-7-14)10-5-4-9(20(22)23)8-11(10)21/h4-5,8,21H,1-3,6-7H2,(H4,15,16,17,18)
InChIKeyZFHGDHKHEQOGCX-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.41
Rot. Bonds2

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol (PubChem CID 169373500) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
PubChem CID169373500
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
SMILESNC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2O)C(N)=N1
InChIInChI=1S/C14H18N6O3/c15-12-17-13(16)19(14(18-12)6-2-1-3-7-14)10-5-4-9(20(22)23)8-11(10)21/h4-5,8,21H,1-3,6-7H2,(H4,15,16,17,18)
InChIKeyZFHGDHKHEQOGCX-UHFFFAOYSA-N
XLogP1.41
TPSA143.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.41
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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Related Compounds

5-(2-chloro-4-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373497
[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-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-nitrophenyl]-phenylmethanone
CID 169377993
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
CID 169374112
5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373922
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
CID 169375793
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373915
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375104

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol (CID 169373500) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol is NC1=NC2(CCCCC2)N(c2ccc([N+](=O)[O-])cc2O)C(N)=N1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
The InChIKey is ZFHGDHKHEQOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c15-12-17-13(16)19(14(18-12)6-2-1-3-7-14)10-5-4-9(20(22)23)8-11(10)21/h4-5,8,21H,1-3,6-7H2,(H4,15,16,17,18).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol has a molecular weight of 318.34 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol is sourced from PubChem (CID 169373500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).