CID 140859392

C8H12BN2O — CID 140859392

IUPAC—
SMILES[B]=NCC(=O)N(CC=C)CC=C
InChIInChI=1S/C8H12BN2O/c1-3-5-11(6-4-2)8(12)7-10-9/h3-4H,1-2,5-7H2
InChIKeyUUMLKLALBQFPHK-UHFFFAOYSA-N
MW163.01 g/mol
LogP0.54
Rot. Bonds6

About CID 140859392

CID 140859392 (PubChem CID 140859392) has the molecular formula C8H12BN2O and a molecular weight of 163.01 g/mol.

Molecular Properties

Compound NameCID 140859392
PubChem CID140859392
Molecular FormulaC8H12BN2O
Molecular Weight163.01 g/mol
Exact Mass163.10
IUPAC Name—
SMILES[B]=NCC(=O)N(CC=C)CC=C
InChIInChI=1S/C8H12BN2O/c1-3-5-11(6-4-2)8(12)7-10-9/h3-4H,1-2,5-7H2
InChIKeyUUMLKLALBQFPHK-UHFFFAOYSA-N
XLogP0.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N,N-bis(prop-2-enyl)acetamide
CID 176847586
2-hydroxy-N,N-bis(prop-2-enyl)acetamide
CID 13241436
CID 58123052
CID 58123052
3,3,3-trifluoro-N,N-bis(prop-2-enyl)propanamide
CID 176847603
[2-[bis(prop-2-enyl)amino]-2-oxoethyl]phosphonic acid
CID 88512843
4-oxo-N,N-bis(prop-2-enyl)butanamide
CID 173364816
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
2-hydroxyiminoethyl(prop-2-enyl)carbamic acid
CID 174156187
6-[bis(prop-2-enyl)amino]-6-oxohexanoic acid
CID 43529248
(Z)-2-[bis(prop-2-enyl)amino]but-2-enedioic acid
CID 87691672
[5-[bis(prop-2-enyl)amino]-5-oxopentanoyl]oxidanium
CID 21354902
2-[(2-methylpropan-2-yl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 112604821

Frequently Asked Questions

What is the IUPAC name of CID 140859392?
The IUPAC name of CID 140859392 (CID 140859392) is not available.
What is the SMILES notation for CID 140859392?
The canonical SMILES for CID 140859392 is [B]=NCC(=O)N(CC=C)CC=C.
What is the InChIKey of CID 140859392?
The InChIKey is UUMLKLALBQFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN2O/c1-3-5-11(6-4-2)8(12)7-10-9/h3-4H,1-2,5-7H2.
What are the key properties of CID 140859392?
CID 140859392 has a molecular weight of 163.01 g/mol, XLogP of 0.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140859392 is sourced from PubChem (CID 140859392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).