4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid

C11H12N2O4 — CID 6861608

IUPAC4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
SMILESCCOC(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(16)13-12-7-8-3-5-9(6-4-8)10(14)15/h3-7H,2H2,1H3,(H,13,16)(H,14,15)/b12-7+
InChIKeyWZKXYWHCCNIXPN-KPKJPENVSA-N
MW236.23 g/mol
LogP1.46
Rot. Bonds4

About 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid

4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid (PubChem CID 6861608) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
PubChem CID6861608
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid
SMILESCCOC(=O)N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-2-17-11(16)13-12-7-8-3-5-9(6-4-8)10(14)15/h3-7H,2H2,1H3,(H,13,16)(H,14,15)/b12-7+
InChIKeyWZKXYWHCCNIXPN-KPKJPENVSA-N
XLogP1.46
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoate
CID 90120945
4-[(E)-(phenylmethoxycarbonylhydrazinylidene)methyl]benzoic acid
CID 23291014
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
ethyl N-[(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 5007900
ethyl N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamate
CID 6246560
ethyl N-[[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 5093637
ethyl N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]carbamate
CID 6268460
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
ethyl N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]carbamate
CID 6910070

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The IUPAC name of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid (CID 6861608) is 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid is CCOC(=O)N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid?
The InChIKey is WZKXYWHCCNIXPN-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-11(16)13-12-7-8-3-5-9(6-4-8)10(14)15/h3-7H,2H2,1H3,(H,13,16)(H,14,15)/b12-7+.
What are the key properties of 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid?
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid has a molecular weight of 236.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]benzoic acid is sourced from PubChem (CID 6861608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).