CID 172694720

C10H13BN7 — CID 172694720

IUPAC—
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.N#CNC#N.[B]
InChIInChI=1S/2C4H6N2.C2HN3.B/c2*1-4-5-2-3-6-4;3-1-5-2-4;/h2*2-3H,1H3,(H,5,6);5H;
InChIKeyZDHPQGQMXUHSOH-UHFFFAOYSA-N
MW242.08 g/mol
LogP0.59
Rot. Bonds

About CID 172694720

CID 172694720 (PubChem CID 172694720) has the molecular formula C10H13BN7 and a molecular weight of 242.08 g/mol.

Molecular Properties

Compound NameCID 172694720
PubChem CID172694720
Molecular FormulaC10H13BN7
Molecular Weight242.08 g/mol
Exact Mass242.13
IUPAC Name—
SMILESCc1ncc[nH]1.Cc1ncc[nH]1.N#CNC#N.[B]
InChIInChI=1S/2C4H6N2.C2HN3.B/c2*1-4-5-2-3-6-4;3-1-5-2-4;/h2*2-3H,1H3,(H,5,6);5H;
InChIKeyZDHPQGQMXUHSOH-UHFFFAOYSA-N
XLogP0.59
TPSA116.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.08
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 172694720 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-methyl-1H-imidazole;chloride
CID 174938695
methanol;2-methyl-1H-imidazole
CID 174899485
azonous acid;tetrakis(2-methyl-1H-imidazole);nickel
CID 5255487
2-methyl-1H-imidazole;oxalic acid
CID 71442090
formamide;2-methyl-1H-imidazole
CID 172691606
2-methyl-1H-imidazole;naphthalene-2,6-diamine
CID 174950702
2-(deuteriomethyl)-1H-imidazole
CID 164899260
2-(trideuteriomethyl)-1H-imidazole
CID 13001457
acetyl acetate;2-methyl-1H-imidazole
CID 174834848
2-aminoacetic acid;2-methyl-1H-imidazole
CID 126510094
2-methyl-1H-imidazole;propane-1-sulfonic acid
CID 174610339
N,N-dimethyl-1-phenylmethanamine;2-methyl-1H-imidazole
CID 19938699

Frequently Asked Questions

What is the IUPAC name of CID 172694720?
The IUPAC name of CID 172694720 (CID 172694720) is not available.
What is the SMILES notation for CID 172694720?
The canonical SMILES for CID 172694720 is Cc1ncc[nH]1.Cc1ncc[nH]1.N#CNC#N.[B].
What is the InChIKey of CID 172694720?
The InChIKey is ZDHPQGQMXUHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2.C2HN3.B/c2*1-4-5-2-3-6-4;3-1-5-2-4;/h2*2-3H,1H3,(H,5,6);5H;.
What are the key properties of CID 172694720?
CID 172694720 has a molecular weight of 242.08 g/mol, XLogP of 0.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172694720 is sourced from PubChem (CID 172694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).