CID 172586051

C8H12BN — CID 172586051

IUPAC—
SMILES[B]/C(=C/N=C/C=C)CCC
InChIInChI=1S/C8H12BN/c1-3-5-8(9)7-10-6-4-2/h4,6-7H,2-3,5H2,1H3/b8-7+,10-6+
InChIKeyAZZYVGHMOWEZQZ-IQXTZUCASA-N
MW133.00 g/mol
LogP2.05
Rot. Bonds4

About CID 172586051

CID 172586051 (PubChem CID 172586051) has the molecular formula C8H12BN and a molecular weight of 133.00 g/mol.

Molecular Properties

Compound NameCID 172586051
PubChem CID172586051
Molecular FormulaC8H12BN
Molecular Weight133.00 g/mol
Exact Mass133.11
IUPAC Name—
SMILES[B]/C(=C/N=C/C=C)CCC
InChIInChI=1S/C8H12BN/c1-3-5-8(9)7-10-6-4-2/h4,6-7H,2-3,5H2,1H3/b8-7+,10-6+
InChIKeyAZZYVGHMOWEZQZ-IQXTZUCASA-N
XLogP2.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.00
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-ethenyl-3-propylhex-1-enyl]prop-2-en-1-imine
CID 170231500
(3Z)-3-[(prop-2-enylideneamino)methylidene]pentan-2-ol
CID 163779494
N-pent-1-en-2-ylprop-2-en-1-imine
CID 142986997
N-(3-methyl-2-propan-2-ylbut-1-enyl)prop-2-en-1-imine
CID 170195757
ethane;N-prop-2-enylidenebutanimidamide
CID 170581268
(E)-N-propoxyprop-2-en-1-imine
CID 10057470
butane;N-prop-1-en-2-ylprop-2-en-1-imine
CID 144787234
methane;2-methylpent-1-ene;bis(prop-1-ene)
CID 159090973
(3Z)-hepta-1,3-dien-4-ol
CID 23128228
ethane;ethene;N-ethenylprop-2-en-1-imine
CID 145208086
N-[1-[ethenyl-bis(N-hydroxy-C-propylcarbonimidoyl)silyl]butylidene]hydroxylamine
CID 173156554
N-[(E)-2-methylpent-1-enyl]methanimine
CID 142044769

Frequently Asked Questions

What is the IUPAC name of CID 172586051?
The IUPAC name of CID 172586051 (CID 172586051) is not available.
What is the SMILES notation for CID 172586051?
The canonical SMILES for CID 172586051 is [B]/C(=C/N=C/C=C)CCC.
What is the InChIKey of CID 172586051?
The InChIKey is AZZYVGHMOWEZQZ-IQXTZUCASA-N. The full InChI is InChI=1S/C8H12BN/c1-3-5-8(9)7-10-6-4-2/h4,6-7H,2-3,5H2,1H3/b8-7+,10-6+.
What are the key properties of CID 172586051?
CID 172586051 has a molecular weight of 133.00 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172586051 is sourced from PubChem (CID 172586051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).