1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol

C13H18N2O3 — CID 81466211

IUPAC1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
SMILESCc1ccc(C(O)CC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-4-5-10(7-12(9)15(17)18)13(16)8-11-3-2-6-14-11/h4-5,7,11,13-14,16H,2-3,6,8H2,1H3
InChIKeyFSDGZVOHFFWSJG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.08
Rot. Bonds4

About 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol

1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol (PubChem CID 81466211) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
PubChem CID81466211
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol
SMILESCc1ccc(C(O)CC2CCCN2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-9-4-5-10(7-12(9)15(17)18)13(16)8-11-3-2-6-14-11/h4-5,7,11,13-14,16H,2-3,6,8H2,1H3
InChIKeyFSDGZVOHFFWSJG-UHFFFAOYSA-N
XLogP2.08
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 55084346
1-(3-methylphenyl)-2-pyrrolidin-2-ylethanol
CID 79559902
2-(azepan-2-yl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 79538706
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
1-(4-aminophenyl)-2-pyrrolidin-2-ylethanol
CID 84674533
1-(4-ethylphenyl)-2-pyrrolidin-2-ylethanol
CID 79559738
N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-pyrrolidin-2-yl-1-(2,4,6-trimethylphenyl)ethanol
CID 79560822
1-(3-bromophenyl)-2-pyrrolidin-2-ylethanol
CID 79560834
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol (CID 81466211) is 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol is Cc1ccc(C(O)CC2CCCN2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol?
The InChIKey is FSDGZVOHFFWSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-4-5-10(7-12(9)15(17)18)13(16)8-11-3-2-6-14-11/h4-5,7,11,13-14,16H,2-3,6,8H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol?
1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol has a molecular weight of 250.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-2-pyrrolidin-2-ylethanol is sourced from PubChem (CID 81466211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).