2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid

C17H16ClN3O3 — CID 138041436

IUPAC2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(C)c1cccc(C(=O)N/N=C/c2cccc(C(=O)O)c2Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-21(2)13-7-3-5-11(9-13)16(22)20-19-10-12-6-4-8-14(15(12)18)17(23)24/h3-10H,1-2H3,(H,20,22)(H,23,24)/b19-10+
InChIKeyRRPSKHDAKWKREG-VXLYETTFSA-N
MW345.79 g/mol
LogP2.87
Rot. Bonds5

About 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid

2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 138041436) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
PubChem CID138041436
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(C)c1cccc(C(=O)N/N=C/c2cccc(C(=O)O)c2Cl)c1
InChIInChI=1S/C17H16ClN3O3/c1-21(2)13-7-3-5-11(9-13)16(22)20-19-10-12-6-4-8-14(15(12)18)17(23)24/h3-10H,1-2H3,(H,20,22)(H,23,24)/b19-10+
InChIKeyRRPSKHDAKWKREG-VXLYETTFSA-N
XLogP2.87
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.87
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

3-(dimethylamino)-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137065890
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(dimethylamino)benzamide
CID 135982653
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 135982630
3-(dimethylamino)-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]benzamide
CID 6875121
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
3-(dimethylamino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 5455221
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(dimethylamino)benzamide
CID 126003739
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 6172930
methyl 2-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9231447
3-(dimethylamino)-N-[(Z)-(4-hydroxy-3-iodophenyl)methylideneamino]benzamide
CID 137050197
3-chloro-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]benzamide
CID 5407459
N-[(E)-(2,6-difluoro-3-hydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 138043810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid (CID 138041436) is 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid is CN(C)c1cccc(C(=O)N/N=C/c2cccc(C(=O)O)c2Cl)c1.
What is the InChIKey of 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is RRPSKHDAKWKREG-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-21(2)13-7-3-5-11(9-13)16(22)20-19-10-12-6-4-8-14(15(12)18)17(23)24/h3-10H,1-2H3,(H,20,22)(H,23,24)/b19-10+.
What are the key properties of 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid?
2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 345.79 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 138041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).