(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol

C17H20N4O3 — CID 67658340

IUPAC(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol
SMILESCCCCC1Nc2nc(CO)c3cc2N1C31CC=CC=C1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-2-3-7-15-19-16-13-9-11(12(10-22)18-16)17(20(13)15)8-5-4-6-14(17)21(23)24/h4-6,9,15,22H,2-3,7-8,10H2,1H3,(H,18,19)
InChIKeyDKQACRVRSZEABQ-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.65
Rot. Bonds5

About (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol

(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol (PubChem CID 67658340) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol.

Molecular Properties

Compound Name(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol
PubChem CID67658340
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol
SMILESCCCCC1Nc2nc(CO)c3cc2N1C31CC=CC=C1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-2-3-7-15-19-16-13-9-11(12(10-22)18-16)17(20(13)15)8-5-4-6-14(17)21(23)24/h4-6,9,15,22H,2-3,7-8,10H2,1H3,(H,18,19)
InChIKeyDKQACRVRSZEABQ-UHFFFAOYSA-N
XLogP2.65
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol?
The IUPAC name of (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol (CID 67658340) is (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol.
What is the SMILES notation for (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol?
The canonical SMILES for (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol is CCCCC1Nc2nc(CO)c3cc2N1C31CC=CC=C1[N+](=O)[O-].
What is the InChIKey of (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol?
The InChIKey is DKQACRVRSZEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-2-3-7-15-19-16-13-9-11(12(10-22)18-16)17(20(13)15)8-5-4-6-14(17)21(23)24/h4-6,9,15,22H,2-3,7-8,10H2,1H3,(H,18,19).
What are the key properties of (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol?
(6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol has a molecular weight of 328.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1'-nitrospiro[3,5,7-triazatricyclo[5.2.1.04,8]deca-1(9),2,4(8)-triene-10,6'-cyclohexa-1,3-diene]-2-yl)methanol is sourced from PubChem (CID 67658340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).