5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid

C14H18N2O5 — CID 107404900

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O5/c1-14(19)5-2-7-15(8-6-14)10-3-4-12(16(20)21)11(9-10)13(17)18/h3-4,9,19H,2,5-8H2,1H3,(H,17,18)
InChIKeyAXIVWDFUYRHGHC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.03
Rot. Bonds3

About 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid

5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid (PubChem CID 107404900) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
PubChem CID107404900
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid
SMILESCC1(O)CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1
InChIInChI=1S/C14H18N2O5/c1-14(19)5-2-7-15(8-6-14)10-3-4-12(16(20)21)11(9-10)13(17)18/h3-4,9,19H,2,5-8H2,1H3,(H,17,18)
InChIKeyAXIVWDFUYRHGHC-UHFFFAOYSA-N
XLogP2.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-hydroxy-4-methylazepan-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

1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
1-[5-(4,4-dimethylazepan-1-yl)-2-nitrophenyl]ethanone
CID 104613663
1-(3-iodo-4-nitrophenyl)-4-methylpiperidin-4-ol
CID 103761636
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-(3-iodo-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343726
1-[5-(3-methoxy-3-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 107393045
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid (CID 107404900) is 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid is CC1(O)CCCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid?
The InChIKey is AXIVWDFUYRHGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(19)5-2-7-15(8-6-14)10-3-4-12(16(20)21)11(9-10)13(17)18/h3-4,9,19H,2,5-8H2,1H3,(H,17,18).
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid?
5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylazepan-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 107404900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).