CID 173065607

C21H21BN3 — CID 173065607

IUPAC—
SMILESC1=Cc2cccn2C1.C1=Cc2cccn2C1.C1=Cc2cccn2C1.[B]
InChIInChI=1S/3C7H7N.B/c3*1-3-7-4-2-6-8(7)5-1;/h3*1-5H,6H2;
InChIKeyKBJSTGHLFNJHOU-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds

About CID 173065607

CID 173065607 (PubChem CID 173065607) has the molecular formula C21H21BN3 and a molecular weight of 326.23 g/mol.

Molecular Properties

Compound NameCID 173065607
PubChem CID173065607
Molecular FormulaC21H21BN3
Molecular Weight326.23 g/mol
Exact Mass326.18
IUPAC Name—
SMILESC1=Cc2cccn2C1.C1=Cc2cccn2C1.C1=Cc2cccn2C1.[B]
InChIInChI=1S/3C7H7N.B/c3*1-3-7-4-2-6-8(7)5-1;/h3*1-5H,6H2;
InChIKeyKBJSTGHLFNJHOU-UHFFFAOYSA-N
XLogP4.16
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5,6-dihydroindolizine
CID 15529810
9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine
CID 21414483
CID 69100719
CID 69100719
1,7-diazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene
CID 57357847
1,3-diaza-6-boratricyclo[7.3.0.03,7]dodeca-5,7,9,11-tetraene
CID 67099831
1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13),10-pentaen-4-one
CID 21445339
6-[(S)-(4-methylphenyl)sulfinyl]-3H-pyrrolizine
CID 139090102
2-methyl-1,3-dihydro-2-benzazepine
CID 10898976
3H-pyrrolizine-1-carbonitrile
CID 154064388
ethyl 5,6-dihydroindolizine-7-carboxylate
CID 24972449
(5Z,7Z,9Z)-pyrrolo[1,2-a]azocine
CID 22149034
3H-pyrrolizine-1,2-diol
CID 67341931

Frequently Asked Questions

What is the IUPAC name of CID 173065607?
The IUPAC name of CID 173065607 (CID 173065607) is not available.
What is the SMILES notation for CID 173065607?
The canonical SMILES for CID 173065607 is C1=Cc2cccn2C1.C1=Cc2cccn2C1.C1=Cc2cccn2C1.[B].
What is the InChIKey of CID 173065607?
The InChIKey is KBJSTGHLFNJHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H7N.B/c3*1-3-7-4-2-6-8(7)5-1;/h3*1-5H,6H2;.
What are the key properties of CID 173065607?
CID 173065607 has a molecular weight of 326.23 g/mol, XLogP of 4.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173065607 is sourced from PubChem (CID 173065607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).