N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine

C15H17N3O2 — CID 5141048

IUPACN-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESCCCC/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-2-3-10-16-12-15-5-4-11-17(15)13-6-8-14(9-7-13)18(19)20/h4-9,11-12H,2-3,10H2,1H3/b16-12+
InChIKeyTVMLBLAFYJVYAL-FOWTUZBSSA-N
MW271.32 g/mol
LogP3.60
Rot. Bonds6

About N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine

N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (PubChem CID 5141048) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
PubChem CID5141048
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESCCCC/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O2/c1-2-3-10-16-12-15-5-4-11-17(15)13-6-8-14(9-7-13)18(19)20/h4-9,11-12H,2-3,10H2,1H3/b16-12+
InChIKeyTVMLBLAFYJVYAL-FOWTUZBSSA-N
XLogP3.60
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 1204434
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
N-(2-methyl-4-nitrophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 3261031
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
CID 4676045
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]quinolin-8-amine
CID 40532923
(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410470

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The IUPAC name of N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (CID 5141048) is N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.
What is the SMILES notation for N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The canonical SMILES for N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is CCCC/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The InChIKey is TVMLBLAFYJVYAL-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-3-10-16-12-15-5-4-11-17(15)13-6-8-14(9-7-13)18(19)20/h4-9,11-12H,2-3,10H2,1H3/b16-12+.
What are the key properties of N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine has a molecular weight of 271.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is sourced from PubChem (CID 5141048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).