N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine

C13H12ClN3O2 — CID 50855564

IUPACN-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
SMILESCc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C13H12ClN3O2/c1-9-3-5-11(16(9)2)8-15-10-4-6-12(14)13(7-10)17(18)19/h3-8H,1-2H3/b15-8+
InChIKeyHJHHCUNCBHFPEW-OVCLIPMQSA-N
MW277.71 g/mol
LogP3.65
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine

N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine (PubChem CID 50855564) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
PubChem CID50855564
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
SMILESCc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)n1C
InChIInChI=1S/C13H12ClN3O2/c1-9-3-5-11(16(9)2)8-15-10-4-6-12(14)13(7-10)17(18)19/h3-8H,1-2H3/b15-8+
InChIKeyHJHHCUNCBHFPEW-OVCLIPMQSA-N
XLogP3.65
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.65
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

N-(4-chloro-3-nitrophenyl)-1-(5-methyl-1-propan-2-ylpyrrol-3-yl)methanimine
CID 50856820
N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
CID 126097836
3-[2-[(4-chloro-3-nitrophenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126112313
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330
4-chloro-2-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 135595561
N-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)methanimine
CID 767231
N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50854768
1-(4-chloro-3-nitrophenyl)-N-(3,4-dimethoxyphenyl)methanimine
CID 758987
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-iodophenol
CID 137080518
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine (CID 50855564) is N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine is Cc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)n1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine?
The InChIKey is HJHHCUNCBHFPEW-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-9-3-5-11(16(9)2)8-15-10-4-6-12(14)13(7-10)17(18)19/h3-8H,1-2H3/b15-8+.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine?
N-(4-chloro-3-nitrophenyl)-1-(1,5-dimethylpyrrol-2-yl)methanimine has a molecular weight of 277.71 g/mol, XLogP of 3.65, 3 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-(1,5-dimethylpyrrol-2-yl)methanimine is sourced from PubChem (CID 50855564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).