3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

C18H12ClN3O4 — CID 126112313

IUPAC3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H12ClN3O4/c19-16-7-6-13(10-17(16)22(25)26)20-11-15-5-2-8-21(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b20-11+
InChIKeyLXUQBOKOMLPFOT-RGVLZGJSSA-N
MW369.76 g/mol
LogP4.49
Rot. Bonds5

About 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid

3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (PubChem CID 126112313) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
PubChem CID126112313
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Name3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H12ClN3O4/c19-16-7-6-13(10-17(16)22(25)26)20-11-15-5-2-8-21(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b20-11+
InChIKeyLXUQBOKOMLPFOT-RGVLZGJSSA-N
XLogP4.49
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
3-[2-(naphthalen-1-yliminomethyl)pyrrol-1-yl]benzoic acid
CID 126115370
3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126081987
N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855564
N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50854768
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
3-[2-[(2,4-difluorophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126114448
4-chloro-3-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzoic acid
CID 1278922
3-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596969
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
CID 126029088
3-[2-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 124549381
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid (CID 126112313) is 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
The InChIKey is LXUQBOKOMLPFOT-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c19-16-7-6-13(10-17(16)22(25)26)20-11-15-5-2-8-21(15)14-4-1-3-12(9-14)18(23)24/h1-11H,(H,23,24)/b20-11+.
What are the key properties of 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid?
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid has a molecular weight of 369.76 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126112313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).