2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid

C9H10ClN5O2 — CID 168605986

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H10ClN5O2/c10-4-1-2-6(5(3-4)7(16)17)14-9(13)15-8(11)12/h1-3H,(H,16,17)(H6,11,12,13,14,15)
InChIKeyRJJYYVJOVFVLEO-UHFFFAOYSA-N
MW255.67 g/mol
LogP0.26
Rot. Bonds2

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid (PubChem CID 168605986) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.67 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
PubChem CID168605986
Molecular FormulaC9H10ClN5O2
Molecular Weight255.67 g/mol
Exact Mass255.05
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
SMILESNC(N)=N/C(N)=N/c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H10ClN5O2/c10-4-1-2-6(5(3-4)7(16)17)14-9(13)15-8(11)12/h1-3H,(H,16,17)(H6,11,12,13,14,15)
InChIKeyRJJYYVJOVFVLEO-UHFFFAOYSA-N
XLogP0.26
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 50.26
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'}

Analyze 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzoyl-5-chlorophenyl)-1-(diaminomethylidene)guanidine
CID 168601925
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
CID 168601729
2-[2-(aminomethyl)-4-chlorophenyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 174494606
2-carbamoyl-5-chlorobenzoic acid
CID 57087443
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid
CID 50939085
2-amino-5-chloro-N-(diaminomethylidene)benzamide
CID 11806026
5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-bromo-4-methylbenzoic acid
CID 168602496
2-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]-1-(diaminomethylidene)guanidine
CID 168601995
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
2-aminooxycarbonyl-5-chlorobenzoic acid
CID 174257906
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]benzoic acid
CID 168604342

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid (CID 168605986) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid is NC(N)=N/C(N)=N/c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid?
The InChIKey is RJJYYVJOVFVLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c10-4-1-2-6(5(3-4)7(16)17)14-9(13)15-8(11)12/h1-3H,(H,16,17)(H6,11,12,13,14,15).
What are the key properties of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid has a molecular weight of 255.67 g/mol, XLogP of 0.26, 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]-5-chlorobenzoic acid is sourced from PubChem (CID 168605986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).