CID 91311441

C13H17B2N3 — CID 91311441

IUPAC—
SMILESCc1ccc2cn(CC3CCCN3)nc2c1.[B][B]
InChIInChI=1S/C13H17N3.B2/c1-10-4-5-11-8-16(15-13(11)7-10)9-12-3-2-6-14-12;1-2/h4-5,7-8,12,14H,2-3,6,9H2,1H3;
InChIKeyHPEMQXQCCIRESD-UHFFFAOYSA-N
MW236.92 g/mol
LogP1.34
Rot. Bonds2

About CID 91311441

CID 91311441 (PubChem CID 91311441) has the molecular formula C13H17B2N3 and a molecular weight of 236.92 g/mol.

Molecular Properties

Compound NameCID 91311441
PubChem CID91311441
Molecular FormulaC13H17B2N3
Molecular Weight236.92 g/mol
Exact Mass237.16
IUPAC Name—
SMILESCc1ccc2cn(CC3CCCN3)nc2c1.[B][B]
InChIInChI=1S/C13H17N3.B2/c1-10-4-5-11-8-16(15-13(11)7-10)9-12-3-2-6-14-12;1-2/h4-5,7-8,12,14H,2-3,6,9H2,1H3;
InChIKeyHPEMQXQCCIRESD-UHFFFAOYSA-N
XLogP1.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.92
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethyl)-6-methylindazole;ethane
CID 145062293
3,5-dimethyl-2-(pyrrolidin-2-ylmethyl)indazole
CID 84793009
ethane;2-ethyl-6-methylindazole
CID 177232653
5-methyl-2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 61372317
1,6-dimethyl-2-(pyrrolidin-2-ylmethyl)benzimidazole
CID 83858076
6-methyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
CID 61371342
2-[[4-(3-methylphenoxy)pyrazol-1-yl]methyl]piperidine
CID 117125038
4-(3-bromo-4-methylphenyl)-1-(pyrrolidin-2-ylmethyl)pyrazole
CID 84604183
6-methyl-2-(2-pyrrolidin-2-ylethyl)-1,3-benzoxazole
CID 83859342
5-methyl-2-(2-piperidin-2-ylethyl)-1,3-benzothiazole
CID 55049751
1-(6-methylnaphthalen-2-yl)-2-pyrrolidin-2-ylethanamine
CID 116936059
4-cyclopropyl-1-(pyrrolidin-2-ylmethyl)pyrazole
CID 84733041

Frequently Asked Questions

What is the IUPAC name of CID 91311441?
The IUPAC name of CID 91311441 (CID 91311441) is not available.
What is the SMILES notation for CID 91311441?
The canonical SMILES for CID 91311441 is Cc1ccc2cn(CC3CCCN3)nc2c1.[B][B].
What is the InChIKey of CID 91311441?
The InChIKey is HPEMQXQCCIRESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.B2/c1-10-4-5-11-8-16(15-13(11)7-10)9-12-3-2-6-14-12;1-2/h4-5,7-8,12,14H,2-3,6,9H2,1H3;.
What are the key properties of CID 91311441?
CID 91311441 has a molecular weight of 236.92 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91311441 is sourced from PubChem (CID 91311441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).