5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile

C14H10Br2N2O — CID 82707996

IUPAC5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(O)c(Br)c1
InChIInChI=1S/C14H10Br2N2O/c15-11-2-3-13(10(6-11)7-17)18-8-9-1-4-14(19)12(16)5-9/h1-6,18-19H,8H2
InChIKeyJMQCNXXJFYPRBA-UHFFFAOYSA-N
MW382.06 g/mol
LogP4.40
Rot. Bonds3

About 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile

5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile (PubChem CID 82707996) has the molecular formula C14H10Br2N2O and a molecular weight of 382.06 g/mol. Its IUPAC name is 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
PubChem CID82707996
Molecular FormulaC14H10Br2N2O
Molecular Weight382.06 g/mol
Exact Mass379.92
IUPAC Name5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCc1ccc(O)c(Br)c1
InChIInChI=1S/C14H10Br2N2O/c15-11-2-3-13(10(6-11)7-17)18-8-9-1-4-14(19)12(16)5-9/h1-6,18-19H,8H2
InChIKeyJMQCNXXJFYPRBA-UHFFFAOYSA-N
XLogP4.40
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.06
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile (CID 82707996) is 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile is N#Cc1cc(Br)ccc1NCc1ccc(O)c(Br)c1.
What is the InChIKey of 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile?
The InChIKey is JMQCNXXJFYPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O/c15-11-2-3-13(10(6-11)7-17)18-8-9-1-4-14(19)12(16)5-9/h1-6,18-19H,8H2.
What are the key properties of 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile?
5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile has a molecular weight of 382.06 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-bromo-4-hydroxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 82707996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).