4-(2,5-Dimethylpyrrolidin-1-yl)-3-nitrobenzoic acid

HCID 59606554
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Basic information

CAS
1140461-93-3
Standard SMILES
CC1CCC(C)N1c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey
LRFRLCDXBRICBE-UHFFFAOYSA-N
Molecular formula
C13H16N2O4
Average molar mass
264.28 g/mol
Monoisotopic mass
264.11100699

Names & identifiers

Preferred name
4-(2,5-Dimethylpyrrolidin-1-yl)-3-nitrobenzoic acid
IUPAC
4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrobenzoic acid

Names & synonyms

4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrobenzoic acidSCHEMBL2773185LRFRLCDXBRICBE-UHFFFAOYSA-NDTXSID6012215961140461-93-34-(2,5-Dimethyl-1-pyrrolidinyl)-3-nitrobenzoic acid

Database identifiers

CAS
1140461-93-3
PubChem CID
59606554
DTXSID
DTXSID601221596

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
86.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
19

Related reactions

9 records
New reaction record

Compound notes

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