4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid

C16H18N4O4 — CID 70280611

IUPAC4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid
SMILESCc1[nH]cnc1C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N4O4/c1-10-15(18-9-17-10)11-4-6-19(7-5-11)13-3-2-12(16(21)22)8-14(13)20(23)24/h2-3,8-9,11H,4-7H2,1H3,(H,17,18)(H,21,22)
InChIKeyJHBBXPRHTQRKDE-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.71
Rot. Bonds4

About 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid

4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid (PubChem CID 70280611) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid
PubChem CID70280611
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid
SMILESCc1[nH]cnc1C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18N4O4/c1-10-15(18-9-17-10)11-4-6-19(7-5-11)13-3-2-12(16(21)22)8-14(13)20(23)24/h2-3,8-9,11H,4-7H2,1H3,(H,17,18)(H,21,22)
InChIKeyJHBBXPRHTQRKDE-UHFFFAOYSA-N
XLogP2.71
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.71
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'}

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Related Compounds

4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-[4-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 36730016
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
4-(4,5-dimethylimidazol-1-yl)-3-nitrobenzoic acid
CID 55210885
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid (CID 70280611) is 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid is Cc1[nH]cnc1C1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid?
The InChIKey is JHBBXPRHTQRKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-10-15(18-9-17-10)11-4-6-19(7-5-11)13-3-2-12(16(21)22)8-14(13)20(23)24/h2-3,8-9,11H,4-7H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid?
4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-1H-imidazol-4-yl)piperidin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 70280611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).