4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile

About 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile

4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile (PubChem CID 163134000) has the molecular formula C19H16N5O3- and a molecular weight of 362.37 g/mol. Its IUPAC name is 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name	4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile
PubChem CID	163134000
Molecular Formula	C19H16N5O3-
Molecular Weight	362.37 g/mol
Exact Mass	362.13
IUPAC Name	4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile
SMILES	N#Cc1cc(N([O-])O)c(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1C#N
InChI	InChI=1S/C19H16N5O3/c20-7-13-5-17(18(24(26)27)6-14(13)8-21)22-9-12-4-15(11-22)16-2-1-3-19(25)23(16)10-12/h1-3,5-6,12,15,26H,4,9-11H2/q-1/t12-,15-/m0/s1
InChIKey	VWDCLNHOEWIVRH-WFASDCNBSA-N
XLogP	1.91
TPSA	119.35 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.37
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile (CID 163134000) is 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile is N#Cc1cc(N([O-])O)c(N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1C#N.

What is the InChIKey of 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile?

The InChIKey is VWDCLNHOEWIVRH-WFASDCNBSA-N. The full InChI is InChI=1S/C19H16N5O3/c20-7-13-5-17(18(24(26)27)6-14(13)8-21)22-9-12-4-15(11-22)16-2-1-3-19(25)23(16)10-12/h1-3,5-6,12,15,26H,4,9-11H2/q-1/t12-,15-/m0/s1.

What are the key properties of 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile?

4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile has a molecular weight of 362.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 163134000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).