1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea

C14H9BrN6O — CID 70011510

IUPAC1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea
SMILESN#Cc1ccc(N(C(N)=O)c2ccccc2Br)c2n[nH]nc12
InChIInChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)21(14(17)22)11-6-5-8(7-16)12-13(11)19-20-18-12/h1-6H,(H2,17,22)(H,18,19,20)
InChIKeyJGVYZSBSKFQTQH-UHFFFAOYSA-N
MW357.17 g/mol
LogP2.81
Rot. Bonds2

About 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea

1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea (PubChem CID 70011510) has the molecular formula C14H9BrN6O and a molecular weight of 357.17 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea
PubChem CID70011510
Molecular FormulaC14H9BrN6O
Molecular Weight357.17 g/mol
Exact Mass356.00
IUPAC Name1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea
SMILESN#Cc1ccc(N(C(N)=O)c2ccccc2Br)c2n[nH]nc12
InChIInChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)21(14(17)22)11-6-5-8(7-16)12-13(11)19-20-18-12/h1-6H,(H2,17,22)(H,18,19,20)
InChIKeyJGVYZSBSKFQTQH-UHFFFAOYSA-N
XLogP2.81
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(7-cyano-2H-benzotriazol-4-yl)urea
CID 66909157
1-(2-bromophenyl)-1-(2,2-dihydroxy-1,3-dihydro-[1,2]thiazolo[4,3-c]pyridin-7-yl)urea
CID 57276069
N-(2-bromophenyl)-2-cyano-N-methylacetamide
CID 83548486
1-benzyl-1-(2-bromophenyl)urea
CID 102405499
1-(2-bromophenyl)-1-phenylurea;3-phenylphenol
CID 174458019
1-(5-chloro-2-hydroxy-4-nitrophenyl)-1-(2-cyanophenyl)urea
CID 54554982
N-(2-bromophenyl)-6-cyano-N-methylpyridine-2-carboxamide
CID 115116492
3-amino-4-(2-bromo-N-methylanilino)benzonitrile
CID 115127445
1,1-bis(2-methylphenyl)urea
CID 3049256
1-(2-bromophenyl)-3-(3-chloro-4-cyano-2-hydroxyphenyl)urea
CID 11245544
1-(3-chloro-2-methylphenyl)-1-[4-cyano-2-(2-sulfamoylphenyl)phenyl]urea
CID 174407474
2-[3-bromo-N-(carboxymethyl)-2-cyanoanilino]acetic acid
CID 114880173

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea?
The IUPAC name of 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea (CID 70011510) is 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea.
What is the SMILES notation for 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea?
The canonical SMILES for 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea is N#Cc1ccc(N(C(N)=O)c2ccccc2Br)c2n[nH]nc12.
What is the InChIKey of 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea?
The InChIKey is JGVYZSBSKFQTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)21(14(17)22)11-6-5-8(7-16)12-13(11)19-20-18-12/h1-6H,(H2,17,22)(H,18,19,20).
What are the key properties of 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea?
1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea has a molecular weight of 357.17 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(7-cyano-2H-benzotriazol-4-yl)urea is sourced from PubChem (CID 70011510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).