CID 91212084

C16H20BrN3O3 — CID 91212084

IUPAC—
SMILESCN1C(N)=NC2(CC3(CCOCC3)Oc3ccc(Br)cc32)C1O
InChIInChI=1S/C16H20BrN3O3/c1-20-13(21)16(19-14(20)18)9-15(4-6-22-7-5-15)23-12-3-2-10(17)8-11(12)16/h2-3,8,13,21H,4-7,9H2,1H3,(H2,18,19)
InChIKeyBLGZSQPOXIVVRC-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.55
Rot. Bonds

About CID 91212084

CID 91212084 (PubChem CID 91212084) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol.

Molecular Properties

Compound NameCID 91212084
PubChem CID91212084
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name—
SMILESCN1C(N)=NC2(CC3(CCOCC3)Oc3ccc(Br)cc32)C1O
InChIInChI=1S/C16H20BrN3O3/c1-20-13(21)16(19-14(20)18)9-15(4-6-22-7-5-15)23-12-3-2-10(17)8-11(12)16/h2-3,8,13,21H,4-7,9H2,1H3,(H2,18,19)
InChIKeyBLGZSQPOXIVVRC-UHFFFAOYSA-N
XLogP1.55
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 91212084?
The IUPAC name of CID 91212084 (CID 91212084) is not available.
What is the SMILES notation for CID 91212084?
The canonical SMILES for CID 91212084 is CN1C(N)=NC2(CC3(CCOCC3)Oc3ccc(Br)cc32)C1O.
What is the InChIKey of CID 91212084?
The InChIKey is BLGZSQPOXIVVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-20-13(21)16(19-14(20)18)9-15(4-6-22-7-5-15)23-12-3-2-10(17)8-11(12)16/h2-3,8,13,21H,4-7,9H2,1H3,(H2,18,19).
What are the key properties of CID 91212084?
CID 91212084 has a molecular weight of 382.26 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91212084 is sourced from PubChem (CID 91212084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).