CID 89009197

C16H24BN4O3 — CID 89009197

IUPAC—
SMILESC#CCCN(CCCCC1[B]C1)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H24BN4O3/c1-2-3-8-19(9-5-4-6-14-11-17-14)12-15(22)13-20-10-7-18-16(20)21(23)24/h1,7,10,14-15,22H,3-6,8-9,11-13H2
InChIKeyJOHBTVVOVXJLMK-UHFFFAOYSA-N
MW331.20 g/mol
LogP1.57
Rot. Bonds12

About CID 89009197

CID 89009197 (PubChem CID 89009197) has the molecular formula C16H24BN4O3 and a molecular weight of 331.20 g/mol.

Molecular Properties

Compound NameCID 89009197
PubChem CID89009197
Molecular FormulaC16H24BN4O3
Molecular Weight331.20 g/mol
Exact Mass331.19
IUPAC Name—
SMILESC#CCCN(CCCCC1[B]C1)CC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C16H24BN4O3/c1-2-3-8-19(9-5-4-6-14-11-17-14)12-15(22)13-20-10-7-18-16(20)21(23)24/h1,7,10,14-15,22H,3-6,8-9,11-13H2
InChIKeyJOHBTVVOVXJLMK-UHFFFAOYSA-N
XLogP1.57
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89009197?
The IUPAC name of CID 89009197 (CID 89009197) is not available.
What is the SMILES notation for CID 89009197?
The canonical SMILES for CID 89009197 is C#CCCN(CCCCC1[B]C1)CC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of CID 89009197?
The InChIKey is JOHBTVVOVXJLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BN4O3/c1-2-3-8-19(9-5-4-6-14-11-17-14)12-15(22)13-20-10-7-18-16(20)21(23)24/h1,7,10,14-15,22H,3-6,8-9,11-13H2.
What are the key properties of CID 89009197?
CID 89009197 has a molecular weight of 331.20 g/mol, XLogP of 1.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89009197 is sourced from PubChem (CID 89009197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).