(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite

C16H17N5O4 — CID 129199784

IUPAC(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
SMILESO=CNC1CCCCC(=O)Nc2cc(ON=O)ccc2-c2cnc1[nH]2
InChIInChI=1S/C16H17N5O4/c22-9-18-12-3-1-2-4-15(23)19-13-7-10(25-21-24)5-6-11(13)14-8-17-16(12)20-14/h5-9,12H,1-4H2,(H,17,20)(H,18,22)(H,19,23)
InChIKeyRGOICRIVRQKXRS-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.44
Rot. Bonds4

About (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite

(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite (PubChem CID 129199784) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite.

Molecular Properties

Compound Name(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
PubChem CID129199784
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
SMILESO=CNC1CCCCC(=O)Nc2cc(ON=O)ccc2-c2cnc1[nH]2
InChIInChI=1S/C16H17N5O4/c22-9-18-12-3-1-2-4-15(23)19-13-7-10(25-21-24)5-6-11(13)14-8-17-16(12)20-14/h5-9,12H,1-4H2,(H,17,20)(H,18,22)(H,19,23)
InChIKeyRGOICRIVRQKXRS-UHFFFAOYSA-N
XLogP2.44
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite?
The IUPAC name of (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite (CID 129199784) is (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite.
What is the SMILES notation for (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite?
The canonical SMILES for (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite is O=CNC1CCCCC(=O)Nc2cc(ON=O)ccc2-c2cnc1[nH]2.
What is the InChIKey of (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite?
The InChIKey is RGOICRIVRQKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c22-9-18-12-3-1-2-4-15(23)19-13-7-10(25-21-24)5-6-11(13)14-8-17-16(12)20-14/h5-9,12H,1-4H2,(H,17,20)(H,18,22)(H,19,23).
What are the key properties of (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite?
(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite has a molecular weight of 343.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite is sourced from PubChem (CID 129199784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).