5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid

C10H12BrN5O2 — CID 168602496

IUPAC5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C10H12BrN5O2/c1-4-2-6(11)5(8(17)18)3-7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyVSYYMSCMIMFBMU-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.68
Rot. Bonds2

About 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid

5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid (PubChem CID 168602496) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid.

Molecular Properties

Compound Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
PubChem CID168602496
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
SMILESCc1cc(Br)c(C(=O)O)cc1/N=C(\N)N=C(N)N
InChIInChI=1S/C10H12BrN5O2/c1-4-2-6(11)5(8(17)18)3-7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyVSYYMSCMIMFBMU-UHFFFAOYSA-N
XLogP0.68
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605534
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
2-(5-bromo-2-chloro-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603304
1-(diaminomethylidene)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)guanidine
CID 168602880
bis(1-(diaminomethylidene)-2-(2,4-dimethylphenyl)guanidine);ethene
CID 70011870
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
CID 168605427
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 168605903
2-(4-bromo-3-methylphenyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 2730272
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid
CID 168603074

Frequently Asked Questions

What is the IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid?
The IUPAC name of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid (CID 168602496) is 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid.
What is the SMILES notation for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid?
The canonical SMILES for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid is Cc1cc(Br)c(C(=O)O)cc1/N=C(\N)N=C(N)N.
What is the InChIKey of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid?
The InChIKey is VSYYMSCMIMFBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-4-2-6(11)5(8(17)18)3-7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16).
What are the key properties of 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid?
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid has a molecular weight of 314.14 g/mol, XLogP of 0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid is sourced from PubChem (CID 168602496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).