4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile

C9H5N3O — CID 88662999

IUPAC4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
SMILESN#C/C(=N/O)c1ccc(C#N)cc1
InChIInChI=1S/C9H5N3O/c10-5-7-1-3-8(4-2-7)9(6-11)12-13/h1-4,13H/b12-9-
InChIKeyQCBKWMPDHKCFIO-XFXZXTDPSA-N
MW171.16 g/mol
LogP1.26
Rot. Bonds1

About 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile

4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile (PubChem CID 88662999) has the molecular formula C9H5N3O and a molecular weight of 171.16 g/mol. Its IUPAC name is 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
PubChem CID88662999
Molecular FormulaC9H5N3O
Molecular Weight171.16 g/mol
Exact Mass171.04
IUPAC Name4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile
SMILESN#C/C(=N/O)c1ccc(C#N)cc1
InChIInChI=1S/C9H5N3O/c10-5-7-1-3-8(4-2-7)9(6-11)12-13/h1-4,13H/b12-9-
InChIKeyQCBKWMPDHKCFIO-XFXZXTDPSA-N
XLogP1.26
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
azane;benzene-1,4-dicarbonitrile
CID 174336566
2-(4-cyanophenyl)ethene-1,1,2-tricarbonitrile
CID 121012832
4-(1-cyano-2-sulfanylideneethenyl)benzonitrile
CID 102414946
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171
4-[(E)-1-cyano-2-hydroxyprop-1-enyl]benzonitrile
CID 12869389
4-cyanobenzoyl bromide
CID 22321969
4-cyanobenzenecarbodithioic acid
CID 22103916
(1Z)-4-cyano-N-[2,6-dichloro-4-(trifluoromethyl)anilino]benzenecarboximidoyl cyanide
CID 18471601
4-hydroxybenzonitrile
CID 53435365
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile?
The IUPAC name of 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile (CID 88662999) is 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile is N#C/C(=N/O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile?
The InChIKey is QCBKWMPDHKCFIO-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H5N3O/c10-5-7-1-3-8(4-2-7)9(6-11)12-13/h1-4,13H/b12-9-.
What are the key properties of 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile?
4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile has a molecular weight of 171.16 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-cyano-N-hydroxycarbonimidoyl]benzonitrile is sourced from PubChem (CID 88662999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).