(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate

C13H17N3O4 — CID 60717309

IUPAC(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7,14H2,1H3
InChIKeyXXKAWQWSPMHULU-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.43
Rot. Bonds3

About (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate

(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate (PubChem CID 60717309) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
PubChem CID60717309
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
SMILESCN1CCC(OC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7,14H2,1H3
InChIKeyXXKAWQWSPMHULU-UHFFFAOYSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
cyclohexyl 4-amino-3-nitrobenzoate
CID 47143466
(1-methylpiperidin-4-yl) 4-amino-3-methoxybenzoate
CID 104783906
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
CID 154684587
[(3S)-2-oxooxolan-3-yl] 4-amino-3-nitrobenzoate
CID 7765649
cyclohexyl 4-[(3,4-diaminobenzoyl)amino]-3-nitrobenzoate
CID 142061657
(1-methylpiperidin-4-yl) 2-amino-5-methylbenzoate
CID 61284955
(1-methylpiperidin-4-yl) 3,4-dimethoxybenzoate;hydrochloride
CID 2948697
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
cyclohexyl 4-fluoro-3-nitrobenzoate
CID 60659804
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
CID 130399843
cycloheptyl 4-fluoro-3-nitrobenzoate
CID 60659718

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate (CID 60717309) is (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate is CN1CCC(OC(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate?
The InChIKey is XXKAWQWSPMHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-6-4-10(5-7-15)20-13(17)9-2-3-11(14)12(8-9)16(18)19/h2-3,8,10H,4-7,14H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate?
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate has a molecular weight of 279.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate is sourced from PubChem (CID 60717309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).