2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid

C10H12ClN5O2 — CID 168603074

IUPAC2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid
SMILESCc1c(Cl)ccc(C(=O)O)c1/N=C(\N)N=C(N)N
InChIInChI=1S/C10H12ClN5O2/c1-4-6(11)3-2-5(8(17)18)7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyZGLUGBXKLJRTLP-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.57
Rot. Bonds2

About 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid

2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid (PubChem CID 168603074) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid
PubChem CID168603074
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Name2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid
SMILESCc1c(Cl)ccc(C(=O)O)c1/N=C(\N)N=C(N)N
InChIInChI=1S/C10H12ClN5O2/c1-4-6(11)3-2-5(8(17)18)7(4)15-10(14)16-9(12)13/h2-3H,1H3,(H,17,18)(H6,12,13,14,15,16)
InChIKeyZGLUGBXKLJRTLP-UHFFFAOYSA-N
XLogP0.57
TPSA140.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.57
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

1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
4-chloro-2-fluoro-3-methylbenzamide
CID 83385455
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
CID 168605912
4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methylbenzoic acid
CID 168602736
1-(diaminomethylidene)-2-(4,6-dibromo-3-chloro-2-methylphenyl)guanidine
CID 168601731
ethyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-methylbenzoate
CID 168603861
1-(diaminomethylidene)-2-(3,4-dichlorophenyl)guanidine;2,3-dihydroxybutanedioic acid
CID 50938838
2-(4-chloro-2,6-diethylphenyl)-1-(diaminomethylidene)guanidine
CID 23348887
2,3-dimethylterephthalic acid
CID 158313107
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid (CID 168603074) is 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid is Cc1c(Cl)ccc(C(=O)O)c1/N=C(\N)N=C(N)N.
What is the InChIKey of 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid?
The InChIKey is ZGLUGBXKLJRTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-4-6(11)3-2-5(8(17)18)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 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid?
2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chloro-3-methylbenzoic acid has a molecular weight of 269.69 g/mol, XLogP of 0.57, 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]-4-chloro-3-methylbenzoic acid is sourced from PubChem (CID 168603074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).