2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid

C12H14N2O4 — CID 70552620

IUPAC2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C12H14N2O4/c15-12(16)8-9-7-10(14(17)18)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyGYDBXBJOSQHFLV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.82
Rot. Bonds4

About 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid

2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid (PubChem CID 70552620) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
PubChem CID70552620
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
SMILESO=C(O)Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C12H14N2O4/c15-12(16)8-9-7-10(14(17)18)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyGYDBXBJOSQHFLV-UHFFFAOYSA-N
XLogP1.82
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.82
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

carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020
2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
CID 170879305
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid?
The IUPAC name of 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid (CID 70552620) is 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid.
What is the SMILES notation for 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid?
The canonical SMILES for 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid is O=C(O)Cc1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid?
The InChIKey is GYDBXBJOSQHFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)8-9-7-10(14(17)18)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid?
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid is sourced from PubChem (CID 70552620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).