CID 162381628

C7H9BN4O — CID 162381628

IUPAC—
SMILES[B]c1[nH]nc(NCCOC)c1C#N
InChIInChI=1S/C7H9BN4O/c1-13-3-2-10-7-5(4-9)6(8)11-12-7/h2-3H2,1H3,(H2,10,11,12)
InChIKeyAYOAUSZJUAGWAG-UHFFFAOYSA-N
MW175.99 g/mol
LogP-0.87
Rot. Bonds4

About CID 162381628

CID 162381628 (PubChem CID 162381628) has the molecular formula C7H9BN4O and a molecular weight of 175.99 g/mol.

Molecular Properties

Compound NameCID 162381628
PubChem CID162381628
Molecular FormulaC7H9BN4O
Molecular Weight175.99 g/mol
Exact Mass176.09
IUPAC Name—
SMILES[B]c1[nH]nc(NCCOC)c1C#N
InChIInChI=1S/C7H9BN4O/c1-13-3-2-10-7-5(4-9)6(8)11-12-7/h2-3H2,1H3,(H2,10,11,12)
InChIKeyAYOAUSZJUAGWAG-UHFFFAOYSA-N
XLogP-0.87
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.99
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-methyl-5-propan-2-yl-1H-pyrazol-3-amine
CID 63048672
3-(2-methoxyethylamino)pyrazine-2-carbonitrile
CID 62671434
3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 47214811
N-(2-methoxyethyl)-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazol-3-amine
CID 63049737
N-(2-methoxyethyl)-5,7-dimethyl-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 64760109
N-(2-methoxyethyl)-5,5-dioxo-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-amine
CID 63049908
5-amino-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbonitrile
CID 102795605
2-(2-methoxyethylamino)-5-pyridin-4-ylpyridine-3-carbonitrile
CID 70047401
2-[3-(3-amino-4-cyano-1H-pyrazol-5-yl)propyl]-1-(2-methoxyethyl)guanidine
CID 110913352
N-(2-methoxyethyl)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-3-amine
CID 63049736
N-(2-methoxyethyl)spiro[1,4,6,7-tetrahydroindazole-5,1'-cyclopentane]-3-amine
CID 114820232
3-[2-(2-methoxyethoxy)ethylamino]pyridazine-4-carbonitrile
CID 80510325

Frequently Asked Questions

What is the IUPAC name of CID 162381628?
The IUPAC name of CID 162381628 (CID 162381628) is not available.
What is the SMILES notation for CID 162381628?
The canonical SMILES for CID 162381628 is [B]c1[nH]nc(NCCOC)c1C#N.
What is the InChIKey of CID 162381628?
The InChIKey is AYOAUSZJUAGWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN4O/c1-13-3-2-10-7-5(4-9)6(8)11-12-7/h2-3H2,1H3,(H2,10,11,12).
What are the key properties of CID 162381628?
CID 162381628 has a molecular weight of 175.99 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381628 is sourced from PubChem (CID 162381628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).