CID 174031612

C8H12BBrN4O — CID 174031612

IUPAC—
SMILES[B]c1nc(Br)n(CN2CCOC[C@H]2C)n1
InChIInChI=1S/C8H12BBrN4O/c1-6-4-15-3-2-13(6)5-14-8(10)11-7(9)12-14/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyUQUIGKQCWIALAR-ZCFIWIBFSA-N
MW270.93 g/mol
LogP-0.49
Rot. Bonds2

About CID 174031612

CID 174031612 (PubChem CID 174031612) has the molecular formula C8H12BBrN4O and a molecular weight of 270.93 g/mol.

Molecular Properties

Compound NameCID 174031612
PubChem CID174031612
Molecular FormulaC8H12BBrN4O
Molecular Weight270.93 g/mol
Exact Mass270.03
IUPAC Name—
SMILES[B]c1nc(Br)n(CN2CCOC[C@H]2C)n1
InChIInChI=1S/C8H12BBrN4O/c1-6-4-15-3-2-13(6)5-14-8(10)11-7(9)12-14/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyUQUIGKQCWIALAR-ZCFIWIBFSA-N
XLogP-0.49
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.93
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-methylmorpholin-4-yl)propan-1-amine
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4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
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4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 174031612?
The IUPAC name of CID 174031612 (CID 174031612) is not available.
What is the SMILES notation for CID 174031612?
The canonical SMILES for CID 174031612 is [B]c1nc(Br)n(CN2CCOC[C@H]2C)n1.
What is the InChIKey of CID 174031612?
The InChIKey is UQUIGKQCWIALAR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12BBrN4O/c1-6-4-15-3-2-13(6)5-14-8(10)11-7(9)12-14/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of CID 174031612?
CID 174031612 has a molecular weight of 270.93 g/mol, XLogP of -0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174031612 is sourced from PubChem (CID 174031612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).