6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile

C15H12N5O+ — CID 4558948

IUPAC6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
SMILESC=CC[n+]1c(N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C15H11N5O/c1-2-6-20-13(17)10(9-16)8-11-14(20)18-12-5-3-4-7-19(12)15(11)21/h2-5,7-8,17H,1,6H2/p+1
InChIKeyDKZJPZKQJUDODY-UHFFFAOYSA-O
MW278.30 g/mol
LogP0.78
Rot. Bonds2

About 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile

6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile (PubChem CID 4558948) has the molecular formula C15H12N5O+ and a molecular weight of 278.30 g/mol. Its IUPAC name is 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
PubChem CID4558948
Molecular FormulaC15H12N5O+
Molecular Weight278.30 g/mol
Exact Mass278.10
IUPAC Name6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
SMILESC=CC[n+]1c(N)c(C#N)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C15H11N5O/c1-2-6-20-13(17)10(9-16)8-11-14(20)18-12-5-3-4-7-19(12)15(11)21/h2-5,7-8,17H,1,6H2/p+1
InChIKeyDKZJPZKQJUDODY-UHFFFAOYSA-O
XLogP0.78
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963700
ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 7204801
6-amino-7-(3-ethoxypropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015259
6-amino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile
CID 7472148
6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7279530
6-amino-2-oxo-7-(pyridin-1-ium-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3538359
6-amino-7-(furan-2-ylmethyl)-N-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3438882
6-amino-7-butyl-N-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2016989
6-amino-5-(4-bromophenyl)sulfonyl-7-hexyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
CID 2000170
6-amino-7-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963767
6-amino-N-benzyl-7-(3-methoxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015253
7-(3-ethoxypropyl)-2,6-dioxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonitrile
CID 23604809

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?
The IUPAC name of 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile (CID 4558948) is 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile.
What is the SMILES notation for 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?
The canonical SMILES for 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile is C=CC[n+]1c(N)c(C#N)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?
The InChIKey is DKZJPZKQJUDODY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11N5O/c1-2-6-20-13(17)10(9-16)8-11-14(20)18-12-5-3-4-7-19(12)15(11)21/h2-5,7-8,17H,1,6H2/p+1.
What are the key properties of 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile?
6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile has a molecular weight of 278.30 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-oxo-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaene-5-carbonitrile is sourced from PubChem (CID 4558948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).