3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid

C13H17N3O4 — CID 82784640

IUPAC3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
SMILESCN1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)14-11-8-9(13(17)18)2-3-12(11)16(19)20/h2-3,8,10,14H,4-7H2,1H3,(H,17,18)
InChIKeyWEWXNWLQXQVSCN-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.80
Rot. Bonds4

About 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid

3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid (PubChem CID 82784640) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
PubChem CID82784640
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
SMILESCN1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)14-11-8-9(13(17)18)2-3-12(11)16(19)20/h2-3,8,10,14H,4-7H2,1H3,(H,17,18)
InChIKeyWEWXNWLQXQVSCN-UHFFFAOYSA-N
XLogP1.80
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.80
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

3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-[(1,1-dioxothiolan-3-yl)amino]-4-nitrobenzoic acid
CID 82784084
3-[(3,3-dimethylcyclopentyl)amino]-4-nitrobenzoic acid
CID 114541271
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid (CID 82784640) is 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid is CN1CCC(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid?
The InChIKey is WEWXNWLQXQVSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)14-11-8-9(13(17)18)2-3-12(11)16(19)20/h2-3,8,10,14H,4-7H2,1H3,(H,17,18).
What are the key properties of 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid?
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).