5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

C13H18N4O3 — CID 62642033

IUPAC5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccc([N+](=O)[O-])c(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C13H18N4O3/c14-10-3-4-12(17(19)20)11(9-10)13(18)15-5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8,14H2,(H,15,18)
InChIKeyNZQHPZOHYILWFV-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.00
Rot. Bonds5

About 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide

5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 62642033) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID62642033
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESNc1ccc([N+](=O)[O-])c(C(=O)NCCN2CCCC2)c1
InChIInChI=1S/C13H18N4O3/c14-10-3-4-12(17(19)20)11(9-10)13(18)15-5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8,14H2,(H,15,18)
InChIKeyNZQHPZOHYILWFV-UHFFFAOYSA-N
XLogP1.00
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-hydrazinyl-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62640963
5-amino-2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62636573
5-amino-2-bromo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62634342
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2,6-difluoro-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 103740573
5-amino-2-(dimethylamino)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62635734
2-hydrazinyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 115937147
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide
CID 103011164
5-amino-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62160146
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 62185630
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 62642033) is 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is Nc1ccc([N+](=O)[O-])c(C(=O)NCCN2CCCC2)c1.
What is the InChIKey of 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NZQHPZOHYILWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-10-3-4-12(17(19)20)11(9-10)13(18)15-5-8-16-6-1-2-7-16/h3-4,9H,1-2,5-8,14H2,(H,15,18).
What are the key properties of 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide?
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 278.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 62642033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).