CID 163426178

C7H8BN3 — CID 163426178

IUPAC—
SMILES[B]C(/C=C\N=C(\N)C#N)=C/C
InChIInChI=1S/C7H8BN3/c1-2-6(8)3-4-11-7(10)5-9/h2-4H,1H3,(H2,10,11)/b4-3-,6-2+
InChIKeyBBBQLUDOMAJFGA-FSEBUJBSSA-N
MW144.97 g/mol
LogP0.45
Rot. Bonds2

About CID 163426178

CID 163426178 (PubChem CID 163426178) has the molecular formula C7H8BN3 and a molecular weight of 144.97 g/mol.

Molecular Properties

Compound NameCID 163426178
PubChem CID163426178
Molecular FormulaC7H8BN3
Molecular Weight144.97 g/mol
Exact Mass145.08
IUPAC Name—
SMILES[B]C(/C=C\N=C(\N)C#N)=C/C
InChIInChI=1S/C7H8BN3/c1-2-6(8)3-4-11-7(10)5-9/h2-4H,1H3,(H2,10,11)/b4-3-,6-2+
InChIKeyBBBQLUDOMAJFGA-FSEBUJBSSA-N
XLogP0.45
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.97
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N'-fluoromethanimidamide
CID 23233998
1-cyano-N'-[(Z)-pent-3-en-2-yl]methanimidamide
CID 118047422
(Z)-2-cyano-N'-methylbut-2-enimidamide
CID 144543745
(E)-2-cyanobut-2-enamide
CID 88621085
2-amino-4-methylpent-2-enenitrile
CID 565432
(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
CID 166992371
(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
CID 174363075
(E)-N'-aminobut-2-enimidamide
CID 142083872
(2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 142139467
(Z)-2-methylidene-4-(pentan-2-ylideneamino)but-3-enenitrile
CID 168972725
1-iodoprop-1-en-1-amine
CID 141312363
CID 131868800
CID 131868800

Frequently Asked Questions

What is the IUPAC name of CID 163426178?
The IUPAC name of CID 163426178 (CID 163426178) is not available.
What is the SMILES notation for CID 163426178?
The canonical SMILES for CID 163426178 is [B]C(/C=C\N=C(\N)C#N)=C/C.
What is the InChIKey of CID 163426178?
The InChIKey is BBBQLUDOMAJFGA-FSEBUJBSSA-N. The full InChI is InChI=1S/C7H8BN3/c1-2-6(8)3-4-11-7(10)5-9/h2-4H,1H3,(H2,10,11)/b4-3-,6-2+.
What are the key properties of CID 163426178?
CID 163426178 has a molecular weight of 144.97 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163426178 is sourced from PubChem (CID 163426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).