CID 167621037

C9H17B10N3 — CID 167621037

IUPAC—
SMILESCC1CCC(CCN=[N+]=[N-])CC1.[B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H17N3.B10/c1-8-2-4-9(5-3-8)6-7-11-12-10;1-7(2)10(8(3)4)9(5)6/h8-9H,2-7H2,1H3;
InChIKeyHMZRTRPGQFIXQW-UHFFFAOYSA-N
MW275.38 g/mol
LogP-0.29
Rot. Bonds6

About CID 167621037

CID 167621037 (PubChem CID 167621037) has the molecular formula C9H17B10N3 and a molecular weight of 275.38 g/mol.

Molecular Properties

Compound NameCID 167621037
PubChem CID167621037
Molecular FormulaC9H17B10N3
Molecular Weight275.38 g/mol
Exact Mass277.24
IUPAC Name—
SMILESCC1CCC(CCN=[N+]=[N-])CC1.[B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C9H17N3.B10/c1-8-2-4-9(5-3-8)6-7-11-12-10;1-7(2)10(8(3)4)9(5)6/h8-9H,2-7H2,1H3;
InChIKeyHMZRTRPGQFIXQW-UHFFFAOYSA-N
XLogP-0.29
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167621037?
The IUPAC name of CID 167621037 (CID 167621037) is not available.
What is the SMILES notation for CID 167621037?
The canonical SMILES for CID 167621037 is CC1CCC(CCN=[N+]=[N-])CC1.[B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 167621037?
The InChIKey is HMZRTRPGQFIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3.B10/c1-8-2-4-9(5-3-8)6-7-11-12-10;1-7(2)10(8(3)4)9(5)6/h8-9H,2-7H2,1H3;.
What are the key properties of CID 167621037?
CID 167621037 has a molecular weight of 275.38 g/mol, XLogP of -0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167621037 is sourced from PubChem (CID 167621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).