(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol

C18H20N2O4 — CID 174283855

IUPAC(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OCC1CCCN1
InChIInChI=1S/C13H9NO3.C5H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-4-5-2-1-3-6-5/h1-9H;5-7H,1-4H2
InChIKeyUUDJWOBVLYDUER-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.56
Rot. Bonds4

About (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol

(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol (PubChem CID 174283855) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol
PubChem CID174283855
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol
SMILESO=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OCC1CCCN1
InChIInChI=1S/C13H9NO3.C5H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-4-5-2-1-3-6-5/h1-9H;5-7H,1-4H2
InChIKeyUUDJWOBVLYDUER-UHFFFAOYSA-N
XLogP2.56
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
2-(4-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 55084672
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
cumene;pyrrolidin-2-ylmethanol
CID 142237933

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol (CID 174283855) is (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol is O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.OCC1CCCN1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol?
The InChIKey is UUDJWOBVLYDUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C5H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;7-4-5-2-1-3-6-5/h1-9H;5-7H,1-4H2.
What are the key properties of (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol?
(4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol has a molecular weight of 328.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;pyrrolidin-2-ylmethanol is sourced from PubChem (CID 174283855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).