CID 174563100

C12H20BNO2 — CID 174563100

IUPAC—
SMILESO.O.[H]/N=C(\CCC)CCc1ccc([B])cc1
InChIInChI=1S/C12H16BN.2H2O/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10;;/h4-5,7-8,14H,2-3,6,9H2,1H3;2*1H2/b14-12+;;
InChIKeyKDQSZMFZHRJIOW-QHXCTMFKSA-N
MW221.11 g/mol
LogP0.58
Rot. Bonds5

About CID 174563100

CID 174563100 (PubChem CID 174563100) has the molecular formula C12H20BNO2 and a molecular weight of 221.11 g/mol.

Molecular Properties

Compound NameCID 174563100
PubChem CID174563100
Molecular FormulaC12H20BNO2
Molecular Weight221.11 g/mol
Exact Mass221.16
IUPAC Name—
SMILESO.O.[H]/N=C(\CCC)CCc1ccc([B])cc1
InChIInChI=1S/C12H16BN.2H2O/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10;;/h4-5,7-8,14H,2-3,6,9H2,1H3;2*1H2/b14-12+;;
InChIKeyKDQSZMFZHRJIOW-QHXCTMFKSA-N
XLogP0.58
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 50.58
H-Bond Donors ≤ 51
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

1-(4-hydroxyphenyl)-5-iminooctan-2-one
CID 174544546
1-(6,7-dimethoxynaphthalen-2-yl)octan-3-imine;hydrochloride
CID 88752703
methyl 3-(4-ethylphenyl)propanimidate
CID 95436765
CID 174426970
CID 174426970
ethyl 3-imino-5-phenylpentanoate
CID 58878336
CID 89078606
CID 89078606
[3-(2-iminopentyl)phenyl]methanamine
CID 174650282
3-(4-methylphenyl)propanimidamide;hydrochloride
CID 69159205
5-[4-(4-pentylphenyl)phenyl]pentan-2-imine
CID 170077032
6-[2-[3-iminohexyl(methyl)amino]ethyl]-3-methyl-1,3-benzothiazol-2-one
CID 174300896
methyl 3-(4-ethoxyphenyl)propanimidate
CID 95439607
1-[(2-methylpropan-2-yl)oxy]hexan-3-imine
CID 174583318

Frequently Asked Questions

What is the IUPAC name of CID 174563100?
The IUPAC name of CID 174563100 (CID 174563100) is not available.
What is the SMILES notation for CID 174563100?
The canonical SMILES for CID 174563100 is O.O.[H]/N=C(\CCC)CCc1ccc([B])cc1.
What is the InChIKey of CID 174563100?
The InChIKey is KDQSZMFZHRJIOW-QHXCTMFKSA-N. The full InChI is InChI=1S/C12H16BN.2H2O/c1-2-3-12(14)9-6-10-4-7-11(13)8-5-10;;/h4-5,7-8,14H,2-3,6,9H2,1H3;2*1H2/b14-12+;;.
What are the key properties of CID 174563100?
CID 174563100 has a molecular weight of 221.11 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174563100 is sourced from PubChem (CID 174563100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).