N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine

C17H12ClN3O2 — CID 50854768

IUPACN-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
SMILESO=[N+]([O-])c1cc(/N=C/c2ccn(-c3ccccc3)c2)ccc1Cl
InChIInChI=1S/C17H12ClN3O2/c18-16-7-6-14(10-17(16)21(22)23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-12H/b19-11+
InChIKeyREDSQFKDRVJYGM-YBFXNURJSA-N
MW325.76 g/mol
LogP4.79
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine

N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine (PubChem CID 50854768) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
PubChem CID50854768
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
SMILESO=[N+]([O-])c1cc(/N=C/c2ccn(-c3ccccc3)c2)ccc1Cl
InChIInChI=1S/C17H12ClN3O2/c18-16-7-6-14(10-17(16)21(22)23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-12H/b19-11+
InChIKeyREDSQFKDRVJYGM-YBFXNURJSA-N
XLogP4.79
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
N-naphthalen-2-yl-1-(1-phenylpyrrol-3-yl)methanimine
CID 50855490
N-(4-bromophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50855402
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-iodophenol
CID 137080518
N-(4-chloro-3-nitrophenyl)-1-(5-methyl-1-propan-2-ylpyrrol-3-yl)methanimine
CID 50856820
N-(3-fluorophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50854962
N-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 126077274
N-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)methanimine
CID 767231
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855564

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine (CID 50854768) is N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine is O=[N+]([O-])c1cc(/N=C/c2ccn(-c3ccccc3)c2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine?
The InChIKey is REDSQFKDRVJYGM-YBFXNURJSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-16-7-6-14(10-17(16)21(22)23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-12H/b19-11+.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine?
N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine has a molecular weight of 325.76 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50854768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).