[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone

C18H18N2O3 — CID 86879062

IUPAC[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESCC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H18N2O3/c1-13-9-10-19(12-13)16-8-7-15(11-17(16)20(22)23)18(21)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3
InChIKeyMZOAYUXNQUOEMV-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.67
Rot. Bonds4

About [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone

[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone (PubChem CID 86879062) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
PubChem CID86879062
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
SMILESCC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C18H18N2O3/c1-13-9-10-19(12-13)16-8-7-15(11-17(16)20(22)23)18(21)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3
InChIKeyMZOAYUXNQUOEMV-UHFFFAOYSA-N
XLogP3.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
N'-methyl-4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-N'-phenylbenzohydrazide
CID 52535971

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone (CID 86879062) is [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone is CC1CCN(c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone?
The InChIKey is MZOAYUXNQUOEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-9-10-19(12-13)16-8-7-15(11-17(16)20(22)23)18(21)14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone?
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone has a molecular weight of 310.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 86879062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).