5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid

C11H13N3O2 — CID 129025684

IUPAC5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid
SMILESC=N/C=N\N(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-8-4-5-10(9(6-8)11(15)16)14(3)13-7-12-2/h4-7H,2H2,1,3H3,(H,15,16)/b13-7-
InChIKeyVCVNFNGMRQTFQB-QPEQYQDCSA-N
MW219.24 g/mol
LogP1.77
Rot. Bonds4

About 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid

5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid (PubChem CID 129025684) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid
PubChem CID129025684
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid
SMILESC=N/C=N\N(C)c1ccc(C)cc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-8-4-5-10(9(6-8)11(15)16)14(3)13-7-12-2/h4-7H,2H2,1,3H3,(H,15,16)/b13-7-
InChIKeyVCVNFNGMRQTFQB-QPEQYQDCSA-N
XLogP1.77
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
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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Related Compounds

ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
CID 166075270
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2-[2,2-dimethylpropyl(methyl)amino]-5-methylbenzoic acid
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5-methyl-2-[methyl(pentyl)amino]benzoic acid
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5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
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2-[2-ethoxyethyl(methyl)amino]-5-methylbenzoic acid
CID 81056290
2-[bis(2-methoxyethyl)amino]-5-methylbenzoic acid
CID 54593533
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[cyclohexylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63537836
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
5-amino-2-(N,2,4-trimethylanilino)benzoic acid
CID 62001776

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid?
The IUPAC name of 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid (CID 129025684) is 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid.
What is the SMILES notation for 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid?
The canonical SMILES for 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid is C=N/C=N\N(C)c1ccc(C)cc1C(=O)O.
What is the InChIKey of 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid?
The InChIKey is VCVNFNGMRQTFQB-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-8-4-5-10(9(6-8)11(15)16)14(3)13-7-12-2/h4-7H,2H2,1,3H3,(H,15,16)/b13-7-.
What are the key properties of 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid?
5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[methyl-[(Z)-(methylideneamino)methylideneamino]amino]benzoic acid is sourced from PubChem (CID 129025684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).