2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine

C9H12BrN5O2 — CID 168605908

IUPAC2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCOc1cc(Br)c(O)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C9H12BrN5O2/c1-17-4-2-5(10)7(16)6(3-4)14-9(13)15-8(11)12/h2-3,16H,1H3,(H6,11,12,13,14,15)
InChIKeyQXXWEYOZVQPGOR-UHFFFAOYSA-N
MW302.13 g/mol
LogP0.38
Rot. Bonds2

About 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine

2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168605908) has the molecular formula C9H12BrN5O2 and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168605908
Molecular FormulaC9H12BrN5O2
Molecular Weight302.13 g/mol
Exact Mass301.02
IUPAC Name2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCOc1cc(Br)c(O)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C9H12BrN5O2/c1-17-4-2-5(10)7(16)6(3-4)14-9(13)15-8(11)12/h2-3,16H,1H3,(H6,11,12,13,14,15)
InChIKeyQXXWEYOZVQPGOR-UHFFFAOYSA-N
XLogP0.38
TPSA132.24 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,5-dimethoxyphenyl)guanidine
CID 2968809
1-(diaminomethylidene)-2-(3,5-dimethoxyphenyl)guanidine
CID 2730282
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577
2-(5-bromo-3-methoxy-2-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603340
methyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-hydroxy-5-methoxybenzoate
CID 168604107
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methoxybenzenesulfonic acid
CID 168605804
1-(diaminomethylidene)-2-(4,5-dimethoxy-2-sulfanylphenyl)guanidine
CID 168604047
1-(diaminomethylidene)-2-[2-(4-methoxyphenoxy)phenyl]guanidine
CID 168602521
1-(diaminomethylidene)-2-(3,5-dichloro-2-hydroxy-4-methylphenyl)guanidine
CID 168605867
2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 2730272
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168602205
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
CID 168602496

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine (CID 168605908) is 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine is COc1cc(Br)c(O)c(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is QXXWEYOZVQPGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O2/c1-17-4-2-5(10)7(16)6(3-4)14-9(13)15-8(11)12/h2-3,16H,1H3,(H6,11,12,13,14,15).
What are the key properties of 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine?
2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 302.13 g/mol, XLogP of 0.38, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).