CID 20622388

C7H11BNO3 — CID 20622388

IUPAC—
SMILESC[B]C(CN=C=O)CC(=O)OC
InChIInChI=1S/C7H11BNO3/c1-8-6(4-9-5-10)3-7(11)12-2/h6H,3-4H2,1-2H3
InChIKeyCELWSUBVZINYAK-UHFFFAOYSA-N
MW167.98 g/mol
LogP0.43
Rot. Bonds5

About CID 20622388

CID 20622388 (PubChem CID 20622388) has the molecular formula C7H11BNO3 and a molecular weight of 167.98 g/mol.

Molecular Properties

Compound NameCID 20622388
PubChem CID20622388
Molecular FormulaC7H11BNO3
Molecular Weight167.98 g/mol
Exact Mass168.08
IUPAC Name—
SMILESC[B]C(CN=C=O)CC(=O)OC
InChIInChI=1S/C7H11BNO3/c1-8-6(4-9-5-10)3-7(11)12-2/h6H,3-4H2,1-2H3
InChIKeyCELWSUBVZINYAK-UHFFFAOYSA-N
XLogP0.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.98
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-chloro-2-isocyanatoethyl) acetate
CID 12509708
methyl 2-[(2-isocyanatoacetyl)amino]acetate
CID 139461110
methyl 3,3-dichloropropanoate
CID 522760
methyl 3,4-dimethylpentanoate
CID 554058
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
dimethyl 3-cyanopentanedioate
CID 14911868
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
CID 87726616
CID 87726616
methyl 3-diazenylbutanoate
CID 123944825
methyl 4-amino-3-ethyl-4-methylpentanoate
CID 66099233
trifluoro-(4-methoxy-4-oxobutan-2-yl)boranuide
CID 170916000

Frequently Asked Questions

What is the IUPAC name of CID 20622388?
The IUPAC name of CID 20622388 (CID 20622388) is not available.
What is the SMILES notation for CID 20622388?
The canonical SMILES for CID 20622388 is C[B]C(CN=C=O)CC(=O)OC.
What is the InChIKey of CID 20622388?
The InChIKey is CELWSUBVZINYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BNO3/c1-8-6(4-9-5-10)3-7(11)12-2/h6H,3-4H2,1-2H3.
What are the key properties of CID 20622388?
CID 20622388 has a molecular weight of 167.98 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20622388 is sourced from PubChem (CID 20622388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).