N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine

C14H15N3O2 — CID 50854313

IUPACN-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
SMILESCC(C)n1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H15N3O2/c1-11(2)16-7-6-12(10-16)9-15-13-4-3-5-14(8-13)17(18)19/h3-11H,1-2H3/b15-9+
InChIKeyDRDREGSAHMGVCW-OQLLNIDSSA-N
MW257.29 g/mol
LogP3.73
Rot. Bonds4

About N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine

N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine (PubChem CID 50854313) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
PubChem CID50854313
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
SMILESCC(C)n1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H15N3O2/c1-11(2)16-7-6-12(10-16)9-15-13-4-3-5-14(8-13)17(18)19/h3-11H,1-2H3/b15-9+
InChIKeyDRDREGSAHMGVCW-OQLLNIDSSA-N
XLogP3.73
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.73
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-(3-fluorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853782
3-[(1-propan-2-ylpyrrol-3-yl)methylideneamino]benzoic acid
CID 50854230
zinc bis(2-[(3-nitrophenyl)iminomethyl]phenolate)
CID 139056549
3-[(3-nitrophenyl)methylideneamino]benzoic acid
CID 961392
N-(3-nitrophenyl)-1-pyrrolidin-1-ylmethanimine
CID 523921
bis(3-nitrophenyl)diazene
CID 10858607
1-(2,3-dichlorophenyl)-N-(3-nitrophenyl)methanimine
CID 794832
4-[2-[(3-nitrophenyl)iminomethyl]pyrrol-1-yl]phenol
CID 126029088
1-(4-nitrophenyl)-N-(3-phenylphenyl)methanimine
CID 102486520
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-(3-nitrophenyl)methanimine
CID 830448
(Z)-3-(3-nitrophenyl)iminoprop-1-en-1-amine
CID 154687570
N-(4-butylphenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
CID 50853887

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The IUPAC name of N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine (CID 50854313) is N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine is CC(C)n1ccc(/C=N/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The InChIKey is DRDREGSAHMGVCW-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-11(2)16-7-6-12(10-16)9-15-13-4-3-5-14(8-13)17(18)19/h3-11H,1-2H3/b15-9+.
What are the key properties of N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine has a molecular weight of 257.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50854313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).