CID 58123052

C7H12BN2O2 — CID 58123052

IUPAC—
SMILES[B]=NCC(=O)N(CC=O)CCC
InChIInChI=1S/C7H12BN2O2/c1-2-3-10(4-5-11)7(12)6-9-8/h5H,2-4,6H2,1H3
InChIKeyAHCQRUNKSKGSCI-UHFFFAOYSA-N
MW167.00 g/mol
LogP-0.22
Rot. Bonds6

About CID 58123052

CID 58123052 (PubChem CID 58123052) has the molecular formula C7H12BN2O2 and a molecular weight of 167.00 g/mol.

Molecular Properties

Compound NameCID 58123052
PubChem CID58123052
Molecular FormulaC7H12BN2O2
Molecular Weight167.00 g/mol
Exact Mass167.10
IUPAC Name—
SMILES[B]=NCC(=O)N(CC=O)CCC
InChIInChI=1S/C7H12BN2O2/c1-2-3-10(4-5-11)7(12)6-9-8/h5H,2-4,6H2,1H3
InChIKeyAHCQRUNKSKGSCI-UHFFFAOYSA-N
XLogP-0.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.00
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 140859392
CID 140859392
CID 54428300
CID 54428300
CID 142046589
CID 142046589
2-azido-N,N-dipropylacetamide
CID 61373828
2-[2-hydroxyethyl(propyl)amino]acetaldehyde
CID 62051333
N-ethyl-N-(2-oxoethyl)acetamide
CID 23525604
N-(cyanomethyl)-N-(2-oxoethyl)propanamide;methoxymethane
CID 144792557
N,N-dipropyl-2-(prop-2-ynylamino)acetamide
CID 112722308
3-oxo-N-propyl-N-(2,2,3-trimethylbutyl)propanamide
CID 168926967
N-ethyl-N-(2-oxoethyl)prop-2-enamide
CID 90459922
2-[formyl(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-N-(2-oxoethyl)acetamide
CID 142456631
N-(cyanomethyl)-2-cyclopentyl-N-propylacetamide
CID 61381682

Frequently Asked Questions

What is the IUPAC name of CID 58123052?
The IUPAC name of CID 58123052 (CID 58123052) is not available.
What is the SMILES notation for CID 58123052?
The canonical SMILES for CID 58123052 is [B]=NCC(=O)N(CC=O)CCC.
What is the InChIKey of CID 58123052?
The InChIKey is AHCQRUNKSKGSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN2O2/c1-2-3-10(4-5-11)7(12)6-9-8/h5H,2-4,6H2,1H3.
What are the key properties of CID 58123052?
CID 58123052 has a molecular weight of 167.00 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58123052 is sourced from PubChem (CID 58123052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).