CID 167469094

C12H13B3N2 — CID 167469094

IUPAC—
SMILES[B]C(C)NC([B])C([B])c1c[nH]c2ccccc12
InChIInChI=1S/C12H13B3N2/c1-7(13)17-12(15)11(14)9-6-16-10-5-3-2-4-8(9)10/h2-7,11-12,16-17H,1H3
InChIKeyCCOYFLDCXBRGGB-UHFFFAOYSA-N
MW217.69 g/mol
LogP0.98
Rot. Bonds4

About CID 167469094

CID 167469094 (PubChem CID 167469094) has the molecular formula C12H13B3N2 and a molecular weight of 217.69 g/mol.

Molecular Properties

Compound NameCID 167469094
PubChem CID167469094
Molecular FormulaC12H13B3N2
Molecular Weight217.69 g/mol
Exact Mass218.14
IUPAC Name—
SMILES[B]C(C)NC([B])C([B])c1c[nH]c2ccccc12
InChIInChI=1S/C12H13B3N2/c1-7(13)17-12(15)11(14)9-6-16-10-5-3-2-4-8(9)10/h2-7,11-12,16-17H,1H3
InChIKeyCCOYFLDCXBRGGB-UHFFFAOYSA-N
XLogP0.98
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.69
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-[chloro(methoxy)methyl]-1H-indole
CID 67187607
2-(1H-indol-3-yl)propan-1-amine
CID 6452095
(3R)-3-(1H-indol-3-yl)-N,4-dimethylpentan-1-amine
CID 124566723
3-[(E)-5-methylhex-3-en-2-yl]-1H-indole
CID 102097534
2-(1H-indol-3-yl)propan-1-amine;hydrochloride
CID 11970278
1-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 116935052
CID 155733647
CID 155733647
O-methyl 2-(1H-indol-3-yl)propanethioate
CID 175999824
1-(1H-indol-3-yl)-N-methyl-1-phenylmethanamine
CID 11322318

Frequently Asked Questions

What is the IUPAC name of CID 167469094?
The IUPAC name of CID 167469094 (CID 167469094) is not available.
What is the SMILES notation for CID 167469094?
The canonical SMILES for CID 167469094 is [B]C(C)NC([B])C([B])c1c[nH]c2ccccc12.
What is the InChIKey of CID 167469094?
The InChIKey is CCOYFLDCXBRGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13B3N2/c1-7(13)17-12(15)11(14)9-6-16-10-5-3-2-4-8(9)10/h2-7,11-12,16-17H,1H3.
What are the key properties of CID 167469094?
CID 167469094 has a molecular weight of 217.69 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167469094 is sourced from PubChem (CID 167469094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).