1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid

C12H14N2O4 — CID 113333845

IUPAC1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCCC1C(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-4-2-5-9(14(17)18)11(8)13-7-3-6-10(13)12(15)16/h2,4-5,10H,3,6-7H2,1H3,(H,15,16)
InChIKeyFCMAXWXDSPJQCL-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.96
Rot. Bonds3

About 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid

1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 113333845) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID113333845
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1N1CCCC1C(=O)O
InChIInChI=1S/C12H14N2O4/c1-8-4-2-5-9(14(17)18)11(8)13-7-3-6-10(13)12(15)16/h2,4-5,10H,3,6-7H2,1H3,(H,15,16)
InChIKeyFCMAXWXDSPJQCL-UHFFFAOYSA-N
XLogP1.96
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
1-(2-cyano-6-methylphenyl)pyrrolidine-2-carboxylic acid
CID 107106014
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
2,3-dimethyl-1-(2-methyl-6-nitrophenyl)pyrrolidine
CID 133357599
N,N-dimethyl-1-(2-methyl-6-nitrophenyl)piperazine-2-carboxamide
CID 115553899
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
CID 133444494
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 113333845) is 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid is Cc1cccc([N+](=O)[O-])c1N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FCMAXWXDSPJQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-4-2-5-9(14(17)18)11(8)13-7-3-6-10(13)12(15)16/h2,4-5,10H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid?
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).