CID 22961718

C9H12BN5O3 — CID 22961718

IUPAC—
SMILES[B]C(=O)n1cnc(CC(N)C(=O)NCC(N)=O)c1
InChIInChI=1S/C9H12BN5O3/c10-9(18)15-3-5(14-4-15)1-6(11)8(17)13-2-7(12)16/h3-4,6H,1-2,11H2,(H2,12,16)(H,13,17)
InChIKeyOSKLCPHGGTXDGZ-UHFFFAOYSA-N
MW249.04 g/mol
LogP-2.51
Rot. Bonds5

About CID 22961718

CID 22961718 (PubChem CID 22961718) has the molecular formula C9H12BN5O3 and a molecular weight of 249.04 g/mol.

Molecular Properties

Compound NameCID 22961718
PubChem CID22961718
Molecular FormulaC9H12BN5O3
Molecular Weight249.04 g/mol
Exact Mass249.10
IUPAC Name—
SMILES[B]C(=O)n1cnc(CC(N)C(=O)NCC(N)=O)c1
InChIInChI=1S/C9H12BN5O3/c10-9(18)15-3-5(14-4-15)1-6(11)8(17)13-2-7(12)16/h3-4,6H,1-2,11H2,(H2,12,16)(H,13,17)
InChIKeyOSKLCPHGGTXDGZ-UHFFFAOYSA-N
XLogP-2.51
TPSA133.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.04
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 59059654
CID 59059654
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
(2S)-2-amino-3-[1-[(2S)-2,6-diaminohexanoyl]imidazol-4-yl]propanoic acid
CID 57301212
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
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(2R)-2-amino-3-(1-ethylimidazol-4-yl)propanoic acid
CID 92852983
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
CID 119672782
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(2S)-2-amino-3-[1-(hexanoylcarbamoyl)imidazol-4-yl]propanoic acid
CID 67901520
(2S)-2-amino-3-(1-ethenylimidazol-4-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 22961718?
The IUPAC name of CID 22961718 (CID 22961718) is not available.
What is the SMILES notation for CID 22961718?
The canonical SMILES for CID 22961718 is [B]C(=O)n1cnc(CC(N)C(=O)NCC(N)=O)c1.
What is the InChIKey of CID 22961718?
The InChIKey is OSKLCPHGGTXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BN5O3/c10-9(18)15-3-5(14-4-15)1-6(11)8(17)13-2-7(12)16/h3-4,6H,1-2,11H2,(H2,12,16)(H,13,17).
What are the key properties of CID 22961718?
CID 22961718 has a molecular weight of 249.04 g/mol, XLogP of -2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22961718 is sourced from PubChem (CID 22961718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).