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

C14H16N2O5 — CID 114410201

IUPAC4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
SMILESCOCC1=CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16N2O5/c1-21-9-10-4-6-15(7-5-10)12-3-2-11(14(17)18)8-13(12)16(19)20/h2-4,8H,5-7,9H2,1H3,(H,17,18)
InChIKeyPFHGQYJGWQIUMA-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.08
Rot. Bonds5

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

4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid (PubChem CID 114410201) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
PubChem CID114410201
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
SMILESCOCC1=CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16N2O5/c1-21-9-10-4-6-15(7-5-10)12-3-2-11(14(17)18)8-13(12)16(19)20/h2-4,8H,5-7,9H2,1H3,(H,17,18)
InChIKeyPFHGQYJGWQIUMA-UHFFFAOYSA-N
XLogP2.08
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 104921412
1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 114411424
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
4-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzoic acid
CID 60702078
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 122058973
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-nitrobenzoic acid
CID 65320781
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid (CID 114410201) is 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid is COCC1=CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid?
The InChIKey is PFHGQYJGWQIUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-21-9-10-4-6-15(7-5-10)12-3-2-11(14(17)18)8-13(12)16(19)20/h2-4,8H,5-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid?
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 114410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).