3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

C19H14ClN3O3 — CID 126092012

IUPAC3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N\NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H14ClN3O3/c20-17-9-2-1-8-16(17)18(24)22-21-12-15-7-4-10-23(15)14-6-3-5-13(11-14)19(25)26/h1-12H,(H,22,24)(H,25,26)/b21-12-
InChIKeyFDPOSDBIELRXJP-MTJSOVHGSA-N
MW367.79 g/mol
LogP3.59
Rot. Bonds5

About 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126092012) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID126092012
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N\NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C19H14ClN3O3/c20-17-9-2-1-8-16(17)18(24)22-21-12-15-7-4-10-23(15)14-6-3-5-13(11-14)19(25)26/h1-12H,(H,22,24)(H,25,26)/b21-12-
InChIKeyFDPOSDBIELRXJP-MTJSOVHGSA-N
XLogP3.59
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(phenyliminomethyl)pyrrol-1-yl]benzoic acid
CID 126095422
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6004714
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
1-[(E)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(2-chlorophenyl)urea
CID 126015964
3-hydroxy-N-[[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 3642162
2-chloro-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 4045024
3-methoxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]naphthalene-2-carboxamide
CID 4685961
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106901

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126092012) is 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N\NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is FDPOSDBIELRXJP-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c20-17-9-2-1-8-16(17)18(24)22-21-12-15-7-4-10-23(15)14-6-3-5-13(11-14)19(25)26/h1-12H,(H,22,24)(H,25,26)/b21-12-.
What are the key properties of 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 367.79 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126092012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).