5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H23N7O2 — CID 169375104

IUPAC5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESC=CCNc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O2/c1-2-10-20-13-7-6-12(11-14(13)24(25)26)23-16(19)21-15(18)22-17(23)8-4-3-5-9-17/h2,6-7,11,20H,1,3-5,8-10H2,(H4,18,19,21,22)
InChIKeyAOMQIFUSXBQEQJ-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.30
Rot. Bonds5

About 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375104) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375104
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Name5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESC=CCNc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O2/c1-2-10-20-13-7-6-12(11-14(13)24(25)26)23-16(19)21-15(18)22-17(23)8-4-3-5-9-17/h2,6-7,11,20H,1,3-5,8-10H2,(H4,18,19,21,22)
InChIKeyAOMQIFUSXBQEQJ-UHFFFAOYSA-N
XLogP2.30
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenol
CID 169378112
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
CID 24761538
5-(4-butyl-2-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373922
5-[2-(2-nitrophenyl)sulfanylphenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378460
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377380
5-(2-nitro-5-phenylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373915
5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
5-(4-fluoro-2-methyl-6-nitrophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373938
5-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377118
5-[3-(methylaminomethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373682
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 169376957
2-chloro-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethylbenzamide
CID 169374272

Frequently Asked Questions

What is the IUPAC name of 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375104) is 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is C=CCNc1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1[N+](=O)[O-].
What is the InChIKey of 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is AOMQIFUSXBQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-2-10-20-13-7-6-12(11-14(13)24(25)26)23-16(19)21-15(18)22-17(23)8-4-3-5-9-17/h2,6-7,11,20H,1,3-5,8-10H2,(H4,18,19,21,22).
What are the key properties of 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 357.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).