CID 163402880

C9H10BN3O — CID 163402880

IUPAC—
SMILES[B]c1cnc(C(=O)N2CCCC2)nc1
InChIInChI=1S/C9H10BN3O/c10-7-5-11-8(12-6-7)9(14)13-3-1-2-4-13/h5-6H,1-4H2
InChIKeyHMXOOKPQIROMHM-UHFFFAOYSA-N
MW187.01 g/mol
LogP-0.49
Rot. Bonds1

About CID 163402880

CID 163402880 (PubChem CID 163402880) has the molecular formula C9H10BN3O and a molecular weight of 187.01 g/mol.

Molecular Properties

Compound NameCID 163402880
PubChem CID163402880
Molecular FormulaC9H10BN3O
Molecular Weight187.01 g/mol
Exact Mass187.09
IUPAC Name—
SMILES[B]c1cnc(C(=O)N2CCCC2)nc1
InChIInChI=1S/C9H10BN3O/c10-7-5-11-8(12-6-7)9(14)13-3-1-2-4-13/h5-6H,1-4H2
InChIKeyHMXOOKPQIROMHM-UHFFFAOYSA-N
XLogP-0.49
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.01
LogP ≤ 5-0.49
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

azetidin-1-yl-(5-methylpyrimidin-2-yl)methanone
CID 153064839
azetidin-1-yl-(5-propan-2-ylpyrimidin-2-yl)methanone
CID 176799129
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
5-(pyrrolidine-1-carbonyl)pyrazine-2-carboxylic acid
CID 117213082
2-(pyrrolidine-1-carbonyl)pyrimidine-4-carboxylic acid
CID 117212993
[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 3487323
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
(2-methyl-1,3-oxazol-5-yl)-pyrrolidin-1-ylmethanone
CID 110702148
azetidin-1-yl-(2-chloropyrimidin-5-yl)methanone
CID 130550489
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(2,5-dibromo-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 74787778
(2,5-dichloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 114917004

Frequently Asked Questions

What is the IUPAC name of CID 163402880?
The IUPAC name of CID 163402880 (CID 163402880) is not available.
What is the SMILES notation for CID 163402880?
The canonical SMILES for CID 163402880 is [B]c1cnc(C(=O)N2CCCC2)nc1.
What is the InChIKey of CID 163402880?
The InChIKey is HMXOOKPQIROMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN3O/c10-7-5-11-8(12-6-7)9(14)13-3-1-2-4-13/h5-6H,1-4H2.
What are the key properties of CID 163402880?
CID 163402880 has a molecular weight of 187.01 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163402880 is sourced from PubChem (CID 163402880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).