4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid

C10H12BrN5O2 — CID 168602736

IUPAC4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C10H12BrN5O2/c1-4-2-5(8(17)18)3-6(11)7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyFQHMTFDUARDKPP-UHFFFAOYSA-N
MW314.14 g/mol
LogP0.68
Rot. Bonds2

About 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid

4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid (PubChem CID 168602736) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid.

Molecular Properties

Compound Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
PubChem CID168602736
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(Br)c1/N=C(/N)N=C(N)N
InChIInChI=1S/C10H12BrN5O2/c1-4-2-5(8(17)18)3-6(11)7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyFQHMTFDUARDKPP-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

5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
CID 168602496
3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169361500
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
CID 168605427
1-(diaminomethylidene)-2-(4,6-dibromo-2-fluoro-3-methylphenyl)guanidine
CID 168605688
1-(diaminomethylidene)-2-(2,6-dibromo-4-ethylphenyl)guanidine
CID 168601891
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577
2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
CID 168604816
2-(2-acetyl-4-bromo-5-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168605534
3-[[amino-(diaminomethylideneamino)methylidene]amino]-5-methylsulfonylbenzoic acid
CID 168603146
3-bromo-4-(carbamothioylamino)-5-methylbenzoic acid
CID 169357062
1-(diaminomethylidene)-2-(2,6-dibromo-4-butylphenyl)guanidine
CID 168601655

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid?
The IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid (CID 168602736) is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid.
What is the SMILES notation for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid?
The canonical SMILES for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(Br)c1/N=C(/N)N=C(N)N.
What is the InChIKey of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid?
The InChIKey is FQHMTFDUARDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-4-2-5(8(17)18)3-6(11)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 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid?
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-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 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid is sourced from PubChem (CID 168602736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).