3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid

C12H14N2O4 — CID 21182684

IUPAC3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-12(16)9-3-4-10(11(7-9)14(17)18)8-13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyWIXMEORUXDMSSC-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.89
Rot. Bonds4

About 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid

3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid (PubChem CID 21182684) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
PubChem CID21182684
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c15-12(16)9-3-4-10(11(7-9)14(17)18)8-13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyWIXMEORUXDMSSC-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
3-nitro-4-pentylbenzoic acid
CID 70306199
4-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-3-nitrobenzamide
CID 96538885
4-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34703839
4-(methylperoxymethyl)-3-nitrobenzoic acid
CID 89046759

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid (CID 21182684) is 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid is O=C(O)c1ccc(CN2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid?
The InChIKey is WIXMEORUXDMSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c15-12(16)9-3-4-10(11(7-9)14(17)18)8-13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid?
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 21182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).