3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid

C10H12N4O3 — CID 168592799

IUPAC3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
SMILESCOc1cc(C=NN=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C10H12N4O3/c1-17-8-3-6(5-13-14-10(11)12)2-7(4-8)9(15)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)
InChIKeyAQJHBDCRWYBARQ-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.00
Rot. Bonds4

About 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid

3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid (PubChem CID 168592799) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
PubChem CID168592799
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid
SMILESCOc1cc(C=NN=C(N)N)cc(C(=O)O)c1
InChIInChI=1S/C10H12N4O3/c1-17-8-3-6(5-13-14-10(11)12)2-7(4-8)9(15)16/h2-5H,1H3,(H,15,16)(H4,11,12,14)
InChIKeyAQJHBDCRWYBARQ-UHFFFAOYSA-N
XLogP0.00
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 2387812
3-(3-hydroxyprop-1-enyl)-5-methoxybenzoic acid
CID 169453816
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140
4-deuterio-3,5-dimethoxybenzoic acid
CID 11159692
2-[(2-hydroxy-3,5-dimethoxyphenyl)methylideneamino]guanidine
CID 168590530
2-[(Z)-[3-acetyl-5-(2-methylpropyl)phenyl]methylideneamino]guanidine
CID 58997501
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
[4-[(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 168590735
2-[[3-bromo-5-[(diaminomethylidenehydrazinylidene)methyl]phenyl]methylideneamino]guanidine
CID 140931951

Frequently Asked Questions

What is the IUPAC name of 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid (CID 168592799) is 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid is COc1cc(C=NN=C(N)N)cc(C(=O)O)c1.
What is the InChIKey of 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid?
The InChIKey is AQJHBDCRWYBARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-17-8-3-6(5-13-14-10(11)12)2-7(4-8)9(15)16/h2-5H,1H3,(H,15,16)(H4,11,12,14).
What are the key properties of 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid?
3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diaminomethylidenehydrazinylidene)methyl]-5-methoxybenzoic acid is sourced from PubChem (CID 168592799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).