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

C15H18N6O4 — CID 169374112

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(N)=N1
InChIInChI=1S/C15H18N6O4/c16-13-18-14(17)20(15(19-13)4-2-1-3-5-15)10-6-9(12(22)23)7-11(8-10)21(24)25/h6-8H,1-5H2,(H,22,23)(H4,16,17,18,19)
InChIKeyWKTDPALHDRVXHY-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.40
Rot. Bonds3

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

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid (PubChem CID 169374112) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
PubChem CID169374112
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(N)=N1
InChIInChI=1S/C15H18N6O4/c16-13-18-14(17)20(15(19-13)4-2-1-3-5-15)10-6-9(12(22)23)7-11(8-10)21(24)25/h6-8H,1-5H2,(H,22,23)(H4,16,17,18,19)
InChIKeyWKTDPALHDRVXHY-UHFFFAOYSA-N
XLogP1.40
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.40
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 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid (CID 169374112) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid is NC1=NC2(CCCCC2)N(c2cc(C(=O)O)cc([N+](=O)[O-])c2)C(N)=N1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid?
The InChIKey is WKTDPALHDRVXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O4/c16-13-18-14(17)20(15(19-13)4-2-1-3-5-15)10-6-9(12(22)23)7-11(8-10)21(24)25/h6-8H,1-5H2,(H,22,23)(H4,16,17,18,19).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid has a molecular weight of 346.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 169374112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).