4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine

C18H17FN4O2 — CID 164849022

IUPAC4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine
SMILESNC1=C(/C(=N\Cc2cccc([N+](=O)[O-])c2)c2ccccc2F)CNC1
InChIInChI=1S/C18H17FN4O2/c19-16-7-2-1-6-14(16)18(15-10-21-11-17(15)20)22-9-12-4-3-5-13(8-12)23(24)25/h1-8,21H,9-11,20H2/b22-18-
InChIKeyJFNIPCFBUYQXMW-PYCFMQQDSA-N
MW340.36 g/mol
LogP2.54
Rot. Bonds5

About 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine

4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine (PubChem CID 164849022) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine.

Molecular Properties

Compound Name4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine
PubChem CID164849022
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine
SMILESNC1=C(/C(=N\Cc2cccc([N+](=O)[O-])c2)c2ccccc2F)CNC1
InChIInChI=1S/C18H17FN4O2/c19-16-7-2-1-6-14(16)18(15-10-21-11-17(15)20)22-9-12-4-3-5-13(8-12)23(24)25/h1-8,21H,9-11,20H2/b22-18-
InChIKeyJFNIPCFBUYQXMW-PYCFMQQDSA-N
XLogP2.54
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine?
The IUPAC name of 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine (CID 164849022) is 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine.
What is the SMILES notation for 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine?
The canonical SMILES for 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine is NC1=C(/C(=N\Cc2cccc([N+](=O)[O-])c2)c2ccccc2F)CNC1.
What is the InChIKey of 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine?
The InChIKey is JFNIPCFBUYQXMW-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-16-7-2-1-6-14(16)18(15-10-21-11-17(15)20)22-9-12-4-3-5-13(8-12)23(24)25/h1-8,21H,9-11,20H2/b22-18-.
What are the key properties of 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine?
4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine has a molecular weight of 340.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-(2-fluorophenyl)-N-[(3-nitrophenyl)methyl]carbonimidoyl]-2,5-dihydro-1H-pyrrol-3-amine is sourced from PubChem (CID 164849022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).