4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid

C12H12N2O4 — CID 114410100

IUPAC4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CC=CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-12(16)10-5-4-9(8-11(10)14(17)18)13-6-2-1-3-7-13/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyYLGOPVYQJNLMQX-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.06
Rot. Bonds3

About 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid

4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid (PubChem CID 114410100) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
PubChem CID114410100
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CC=CCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-12(16)10-5-4-9(8-11(10)14(17)18)13-6-2-1-3-7-13/h1-2,4-5,8H,3,6-7H2,(H,15,16)
InChIKeyYLGOPVYQJNLMQX-UHFFFAOYSA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrophenyl]methanol
CID 114057808
4-(3,4-dimethoxypyrrolidin-1-yl)-2-nitrobenzoic acid
CID 103534328
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-carboxy-3-nitrophenolate
CID 54708016
4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
CID 114650597
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-nitrobenzoic acid
CID 168508850
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid (CID 114410100) is 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid is O=C(O)c1ccc(N2CC=CCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid?
The InChIKey is YLGOPVYQJNLMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-12(16)10-5-4-9(8-11(10)14(17)18)13-6-2-1-3-7-13/h1-2,4-5,8H,3,6-7H2,(H,15,16).
What are the key properties of 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid?
4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid has a molecular weight of 248.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridin-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 114410100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).