2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid

C9H9BrClN5O2 — CID 168604816

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
SMILESNC(N)=N/C(N)=N\c1c(Br)ccc(Cl)c1C(=O)O
InChIInChI=1S/C9H9BrClN5O2/c10-3-1-2-4(11)5(7(17)18)6(3)15-9(14)16-8(12)13/h1-2H,(H,17,18)(H6,12,13,14,15,16)
InChIKeyOTXNNFGBXUCCHC-UHFFFAOYSA-N
MW334.56 g/mol
LogP1.02
Rot. Bonds2

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid (PubChem CID 168604816) has the molecular formula C9H9BrClN5O2 and a molecular weight of 334.56 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
PubChem CID168604816
Molecular FormulaC9H9BrClN5O2
Molecular Weight334.56 g/mol
Exact Mass332.96
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid
SMILESNC(N)=N/C(N)=N\c1c(Br)ccc(Cl)c1C(=O)O
InChIInChI=1S/C9H9BrClN5O2/c10-3-1-2-4(11)5(7(17)18)6(3)15-9(14)16-8(12)13/h1-2H,(H,17,18)(H6,12,13,14,15,16)
InChIKeyOTXNNFGBXUCCHC-UHFFFAOYSA-N
XLogP1.02
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.56
LogP ≤ 51.02
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-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid
CID 168603074
3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169363605
2-(3-bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605573
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]-3,5-dibromophenyl]acetic acid
CID 168605427
2-[(1-amino-2-chloroethylidene)amino]-6-chloro-3-methylbenzoic acid
CID 169366705
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
3,6-dichloro-2-hydroxybenzoic acid
CID 162211371
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
CID 50938838
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
CID 168602496
2-(4-bromo-2-iodo-3-methylphenyl)-1-(diaminomethylidene)guanidine
CID 168603883

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid (CID 168604816) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid is NC(N)=N/C(N)=N\c1c(Br)ccc(Cl)c1C(=O)O.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid?
The InChIKey is OTXNNFGBXUCCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN5O2/c10-3-1-2-4(11)5(7(17)18)6(3)15-9(14)16-8(12)13/h1-2H,(H,17,18)(H6,12,13,14,15,16).
What are the key properties of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid has a molecular weight of 334.56 g/mol, XLogP of 1.02, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-6-chlorobenzoic acid is sourced from PubChem (CID 168604816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).