CID 170745532

C10H12BNO3 — CID 170745532

IUPAC—
SMILES[B]C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12BNO3/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15/h5-6H,1-4,7H2
InChIKeyKSSFPGQHUAOWFS-UHFFFAOYSA-N
MW205.02 g/mol
LogP0.17
Rot. Bonds6

About CID 170745532

CID 170745532 (PubChem CID 170745532) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol.

Molecular Properties

Compound NameCID 170745532
PubChem CID170745532
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name—
SMILES[B]C(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H12BNO3/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15/h5-6H,1-4,7H2
InChIKeyKSSFPGQHUAOWFS-UHFFFAOYSA-N
XLogP0.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
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1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
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CID 58173871
ethene;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 144940769
1-(10-hydroxydecyl)pyrrole-2,5-dione
CID 68660027
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
1-(14-sulfanyltetradecyl)pyrrole-2,5-dione
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1-(5-iodopentyl)pyrrole-2,5-dione
CID 89213790

Frequently Asked Questions

What is the IUPAC name of CID 170745532?
The IUPAC name of CID 170745532 (CID 170745532) is not available.
What is the SMILES notation for CID 170745532?
The canonical SMILES for CID 170745532 is [B]C(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of CID 170745532?
The InChIKey is KSSFPGQHUAOWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3/c11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15/h5-6H,1-4,7H2.
What are the key properties of CID 170745532?
CID 170745532 has a molecular weight of 205.02 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170745532 is sourced from PubChem (CID 170745532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).