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

C24H19N3O2 — CID 1204434

IUPACN-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N/C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O2/c28-27(29)22-15-13-21(14-16-22)26-17-7-12-23(26)18-25-24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-18,24H/b25-18+
InChIKeyBRAQGSKLMORSHR-XIEYBQDHSA-N
MW381.44 g/mol
LogP5.59
Rot. Bonds6

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

N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (PubChem CID 1204434) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.

Molecular Properties

Compound NameN-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
PubChem CID1204434
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC NameN-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
SMILESO=[N+]([O-])c1ccc(-n2cccc2/C=N/C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19N3O2/c28-27(29)22-15-13-21(14-16-22)26-17-7-12-23(26)18-25-24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-18,24H/b25-18+
InChIKeyBRAQGSKLMORSHR-XIEYBQDHSA-N
XLogP5.59
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.59
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-butyl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine
CID 5141048
(Z)-1-[1-(4-nitrophenyl)pyrrol-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5398415
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-(4-nitrophenyl)methanimine
CID 4676045
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
(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
N-(2-methyl-4-nitrophenyl)-1-(1-naphthalen-2-ylpyrrol-2-yl)methanimine
CID 3261031
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2281234
1-(1-naphthalen-2-ylpyrrol-2-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
CID 21374665
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4052348
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
CID 126029088
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The IUPAC name of N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine (CID 1204434) is N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine.
What is the SMILES notation for N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The canonical SMILES for N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is O=[N+]([O-])c1ccc(-n2cccc2/C=N/C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
The InChIKey is BRAQGSKLMORSHR-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H19N3O2/c28-27(29)22-15-13-21(14-16-22)26-17-7-12-23(26)18-25-24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-18,24H/b25-18+.
What are the key properties of N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine?
N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine has a molecular weight of 381.44 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[1-(4-nitrophenyl)pyrrol-2-yl]methanimine is sourced from PubChem (CID 1204434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).