4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid

C11H14ClN5O3 — CID 168605912

IUPAC4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
SMILESCCOc1cc(/N=C(\N)N=C(N)N)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H14ClN5O3/c1-2-20-8-4-7(16-11(15)17-10(13)14)6(12)3-5(8)9(18)19/h3-4H,2H2,1H3,(H,18,19)(H6,13,14,15,16,17)
InChIKeyHNRUFRWKUNOXBF-UHFFFAOYSA-N
MW299.72 g/mol
LogP0.66
Rot. Bonds4

About 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid

4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid (PubChem CID 168605912) has the molecular formula C11H14ClN5O3 and a molecular weight of 299.72 g/mol. Its IUPAC name is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
PubChem CID168605912
Molecular FormulaC11H14ClN5O3
Molecular Weight299.72 g/mol
Exact Mass299.08
IUPAC Name4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid
SMILESCCOc1cc(/N=C(\N)N=C(N)N)c(Cl)cc1C(=O)O
InChIInChI=1S/C11H14ClN5O3/c1-2-20-8-4-7(16-11(15)17-10(13)14)6(12)3-5(8)9(18)19/h3-4H,2H2,1H3,(H,18,19)(H6,13,14,15,16,17)
InChIKeyHNRUFRWKUNOXBF-UHFFFAOYSA-N
XLogP0.66
TPSA149.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 168605903
1-(diaminomethylidene)-2-(2,5-diethoxyphenyl)guanidine
CID 22062731
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
5-chloro-4-(dimethylamino)-2-ethoxybenzoic acid
CID 11806852
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
5-chloro-2-ethoxy-4-formamidobenzoic acid
CID 14877393
1-(diaminomethylidene)-2-(2,5-diethoxy-4-morpholin-4-ylphenyl)guanidine
CID 168605799
2-(4-chloro-3-ethoxy-2-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 168602849
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
2-chloro-4,5-diethoxybenzamide
CID 82268164

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid?
The IUPAC name of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid (CID 168605912) is 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid?
The canonical SMILES for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid is CCOc1cc(/N=C(\N)N=C(N)N)c(Cl)cc1C(=O)O.
What is the InChIKey of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid?
The InChIKey is HNRUFRWKUNOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O3/c1-2-20-8-4-7(16-11(15)17-10(13)14)6(12)3-5(8)9(18)19/h3-4H,2H2,1H3,(H,18,19)(H6,13,14,15,16,17).
What are the key properties of 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid?
4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid has a molecular weight of 299.72 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chloro-2-ethoxybenzoic acid is sourced from PubChem (CID 168605912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).