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

C15H16ClN3O2 — CID 126097836

IUPACN-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
SMILESCCn1c(C)cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H16ClN3O2/c1-4-18-10(2)7-12(11(18)3)9-17-13-5-6-14(16)15(8-13)19(20)21/h5-9H,4H2,1-3H3/b17-9+
InChIKeyUSTLPZPICHINOY-RQZCQDPDSA-N
MW305.77 g/mol
LogP4.44
Rot. Bonds4

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

N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine (PubChem CID 126097836) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
PubChem CID126097836
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
SMILESCCn1c(C)cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H16ClN3O2/c1-4-18-10(2)7-12(11(18)3)9-17-13-5-6-14(16)15(8-13)19(20)21/h5-9H,4H2,1-3H3/b17-9+
InChIKeyUSTLPZPICHINOY-RQZCQDPDSA-N
XLogP4.44
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.44
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-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855564
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-phenylmethanimine
CID 126109555
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 126113111
N-(4-bromo-3-methylphenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine
CID 126081547
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330
N-(4-chloro-3-nitrophenyl)-1-(5-methyl-1-propan-2-ylpyrrol-3-yl)methanimine
CID 50856820
4-chloro-2-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 135595561
N-(4-chloro-3-nitrophenyl)-1-(4-ethoxyphenyl)methanimine
CID 767231
1-(4-chloro-3-nitrophenyl)-N-(3,4-dichlorophenyl)methanimine
CID 757863
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-naphthalen-1-ylmethanimine
CID 126115155
N-(4-chloro-3-nitrophenyl)-1-(1-phenylpyrrol-3-yl)methanimine
CID 50854768
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-N-(2-fluorophenyl)methanimine
CID 126071933

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine (CID 126097836) is N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine is CCn1c(C)cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
The InChIKey is USTLPZPICHINOY-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-4-18-10(2)7-12(11(18)3)9-17-13-5-6-14(16)15(8-13)19(20)21/h5-9H,4H2,1-3H3/b17-9+.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine?
N-(4-chloro-3-nitrophenyl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)methanimine has a molecular weight of 305.77 g/mol, XLogP of 4.44, 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-ethyl-2,5-dimethylpyrrol-3-yl)methanimine is sourced from PubChem (CID 126097836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).