3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid

C14H18N2O4 — CID 79180870

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CC(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-8-6-15(7-9(8)2)12-4-11(14(17)18)5-13(10(12)3)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIDBQYRVPRSHCJK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.69
Rot. Bonds3

About 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid

3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid (PubChem CID 79180870) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
PubChem CID79180870
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid
SMILESCc1c(N2CC(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-8-6-15(7-9(8)2)12-4-11(14(17)18)5-13(10(12)3)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyIDBQYRVPRSHCJK-UHFFFAOYSA-N
XLogP2.69
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.69
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

3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
3-(4,4-dimethylpiperidin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 62930789
4-methyl-3-nitro-5-(5-oxo-1,4-diazepan-1-yl)benzoic acid
CID 63004853
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063720
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
3-azido-4-methyl-5-nitrobenzoic acid
CID 169326362
3-methoxy-4-(3-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 166625008

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid (CID 79180870) is 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid is Cc1c(N2CC(C)C(C)C2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid?
The InChIKey is IDBQYRVPRSHCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8-6-15(7-9(8)2)12-4-11(14(17)18)5-13(10(12)3)16(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid?
3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)-4-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 79180870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).