3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid

C17H15N5O4 — CID 118918902

IUPAC3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid
SMILESN/C(=N\N=Cc1cccc(C(=O)O)c1)NN=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N5O4/c18-17(21-19-9-11-3-1-5-13(7-11)15(23)24)22-20-10-12-4-2-6-14(8-12)16(25)26/h1-10H,(H,23,24)(H,25,26)(H3,18,21,22)
InChIKeyKPKWFLYXYABSOM-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.36
Rot. Bonds6

About 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid

3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 118918902) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID118918902
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid
SMILESN/C(=N\N=Cc1cccc(C(=O)O)c1)NN=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N5O4/c18-17(21-19-9-11-3-1-5-13(7-11)15(23)24)22-20-10-12-4-2-6-14(8-12)16(25)26/h1-10H,(H,23,24)(H,25,26)(H3,18,21,22)
InChIKeyKPKWFLYXYABSOM-UHFFFAOYSA-N
XLogP1.36
TPSA149.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 86279917
3-[(E)-[[4-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 127042960
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
3-[(carbamoylhydrazinylidene)methyl]-N,N-dimethylbenzamide
CID 168533468
1,2-bis[(E)-pyridin-3-ylmethylideneamino]guanidine
CID 6913986
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide
CID 6870929

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid (CID 118918902) is 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid is N/C(=N\N=Cc1cccc(C(=O)O)c1)NN=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is KPKWFLYXYABSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c18-17(21-19-9-11-3-1-5-13(7-11)15(23)24)22-20-10-12-4-2-6-14(8-12)16(25)26/h1-10H,(H,23,24)(H,25,26)(H3,18,21,22).
What are the key properties of 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid?
3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 353.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-N'-[(3-carboxyphenyl)methylideneamino]carbamimidoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 118918902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).