2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol

C13H18N2O3 — CID 113248015

IUPAC2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CCO)C1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(15(17)18)2-3-13(10)14-6-4-11(9-14)5-7-16/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyCBMPRAPQLYDRPJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.11
Rot. Bonds4

About 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol

2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol (PubChem CID 113248015) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
PubChem CID113248015
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CCO)C1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(15(17)18)2-3-13(10)14-6-4-11(9-14)5-7-16/h2-3,8,11,16H,4-7,9H2,1H3
InChIKeyCBMPRAPQLYDRPJ-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267
2-[1-(2-iodo-4-nitrophenyl)piperidin-3-yl]ethanol
CID 66095148
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol (CID 113248015) is 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol is Cc1cc([N+](=O)[O-])ccc1N1CCC(CCO)C1.
What is the InChIKey of 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
The InChIKey is CBMPRAPQLYDRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-8-12(15(17)18)2-3-13(10)14-6-4-11(9-14)5-7-16/h2-3,8,11,16H,4-7,9H2,1H3.
What are the key properties of 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol?
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol has a molecular weight of 250.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 113248015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).