CID 123518853

C11H20BN2 — CID 123518853

IUPAC—
SMILESC[B]CC1CN=C2CCCCCN2C1
InChIInChI=1S/C11H20BN2/c1-12-7-10-8-13-11-5-3-2-4-6-14(11)9-10/h10H,2-9H2,1H3
InChIKeyBSNAQGSMQHFCOK-UHFFFAOYSA-N
MW191.11 g/mol
LogP2.06
Rot. Bonds2

About CID 123518853

CID 123518853 (PubChem CID 123518853) has the molecular formula C11H20BN2 and a molecular weight of 191.11 g/mol.

Molecular Properties

Compound NameCID 123518853
PubChem CID123518853
Molecular FormulaC11H20BN2
Molecular Weight191.11 g/mol
Exact Mass191.17
IUPAC Name—
SMILESC[B]CC1CN=C2CCCCCN2C1
InChIInChI=1S/C11H20BN2/c1-12-7-10-8-13-11-5-3-2-4-6-14(11)9-10/h10H,2-9H2,1H3
InChIKeyBSNAQGSMQHFCOK-UHFFFAOYSA-N
XLogP2.06
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3,4,6,7,8,9-hexahydro-2H-pyrido[1,2-a]pyrimidine
CID 22670666
N,N-diethylethanamine;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 67662818
3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-2-amine
CID 154977050
3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 176528407
2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;propanoic acid
CID 66552979
acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22623619
4-methyl-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 22670654
3,5,6,7,8,9,10,11-octahydroimidazo[1,2-a]azonin-2-one
CID 90226489
2-phenyl-3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepine
CID 13320887
1-[(2,5-dimethyl-3,4-dihydropyrazol-4-yl)methyl]piperidine
CID 143811923
3,3-dimethyl-4,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine
CID 22894542
2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
CID 157342676

Frequently Asked Questions

What is the IUPAC name of CID 123518853?
The IUPAC name of CID 123518853 (CID 123518853) is not available.
What is the SMILES notation for CID 123518853?
The canonical SMILES for CID 123518853 is C[B]CC1CN=C2CCCCCN2C1.
What is the InChIKey of CID 123518853?
The InChIKey is BSNAQGSMQHFCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BN2/c1-12-7-10-8-13-11-5-3-2-4-6-14(11)9-10/h10H,2-9H2,1H3.
What are the key properties of CID 123518853?
CID 123518853 has a molecular weight of 191.11 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123518853 is sourced from PubChem (CID 123518853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).