2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine

C15H13BrN6O — CID 168603247

IUPAC2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C15H13BrN6O/c16-9-3-1-8(2-4-9)13-21-11-7-10(5-6-12(11)23-13)20-15(19)22-14(17)18/h1-7H,(H6,17,18,19,20,22)
InChIKeyKAVIDNZVVJUXPG-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.48
Rot. Bonds2

About 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine

2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine (PubChem CID 168603247) has the molecular formula C15H13BrN6O and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
PubChem CID168603247
Molecular FormulaC15H13BrN6O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC Name2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1
InChIInChI=1S/C15H13BrN6O/c16-9-3-1-8(2-4-9)13-21-11-7-10(5-6-12(11)23-13)20-15(19)22-14(17)18/h1-7H,(H6,17,18,19,20,22)
InChIKeyKAVIDNZVVJUXPG-UHFFFAOYSA-N
XLogP2.48
TPSA128.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168602063
2-(4-bromophenyl)-1-(diaminomethylidene)guanidine
CID 29665
N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 68546888
CID 89035769
CID 89035769
2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169366935
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119
1-(diaminomethylidene)-2-[2-(3-methoxyphenyl)-1,3-benzoxazol-6-yl]guanidine
CID 168604323
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
4-bromo-2-iodo-6-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 3977904

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine (CID 168603247) is 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine?
The InChIKey is KAVIDNZVVJUXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O/c16-9-3-1-8(2-4-9)13-21-11-7-10(5-6-12(11)23-13)20-15(19)22-14(17)18/h1-7H,(H6,17,18,19,20,22).
What are the key properties of 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine?
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine has a molecular weight of 373.21 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).