2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid

C15H13ClN4O2 — CID 168592810

IUPAC2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H13ClN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20)
InChIKeyKCYSXRJWNFVHAD-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.31
Rot. Bonds4

About 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid

2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid (PubChem CID 168592810) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid
PubChem CID168592810
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid
SMILESNC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C15H13ClN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20)
InChIKeyKCYSXRJWNFVHAD-UHFFFAOYSA-N
XLogP2.31
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid (CID 168592810) is 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid is NC(N)=NN=Cc1ccccc1-c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid?
The InChIKey is KCYSXRJWNFVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c16-13-7-9(5-6-12(13)14(21)22)11-4-2-1-3-10(11)8-19-20-15(17)18/h1-8H,(H,21,22)(H4,17,18,20).
What are the key properties of 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid?
2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid has a molecular weight of 316.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(diaminomethylidenehydrazinylidene)methyl]phenyl]benzoic acid is sourced from PubChem (CID 168592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).