5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide

C13H18N4O3 — CID 104973145

IUPAC5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCC[C@H]1CCCN1
InChIInChI=1S/C13H18N4O3/c14-13(18)11-8-10(17(19)20)3-4-12(11)16-7-5-9-2-1-6-15-9/h3-4,8-9,15-16H,1-2,5-7H2,(H2,14,18)/t9-/m1/s1
InChIKeyFPPYBGSNRBODEK-SECBINFHSA-N
MW278.31 g/mol
LogP1.25
Rot. Bonds6

About 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide

5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide (PubChem CID 104973145) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide.

Molecular Properties

Compound Name5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
PubChem CID104973145
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1NCC[C@H]1CCCN1
InChIInChI=1S/C13H18N4O3/c14-13(18)11-8-10(17(19)20)3-4-12(11)16-7-5-9-2-1-6-15-9/h3-4,8-9,15-16H,1-2,5-7H2,(H2,14,18)/t9-/m1/s1
InChIKeyFPPYBGSNRBODEK-SECBINFHSA-N
XLogP1.25
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
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

5-bromo-2-(2-pyrrolidin-2-ylethylamino)benzamide
CID 114894218
5-bromo-2-[2-[(2S)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104982774
2-bromo-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971622
2-fluoro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971818
2-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-nitrobenzamide
CID 106619376
5-nitro-2-(piperidin-3-ylamino)benzamide
CID 63318654
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
6-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-benzimidazol-2-amine
CID 104973003
2-fluoro-5-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972697
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide
CID 104973102
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide?
The IUPAC name of 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide (CID 104973145) is 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide.
What is the SMILES notation for 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide?
The canonical SMILES for 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide is NC(=O)c1cc([N+](=O)[O-])ccc1NCC[C@H]1CCCN1.
What is the InChIKey of 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide?
The InChIKey is FPPYBGSNRBODEK-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N4O3/c14-13(18)11-8-10(17(19)20)3-4-12(11)16-7-5-9-2-1-6-15-9/h3-4,8-9,15-16H,1-2,5-7H2,(H2,14,18)/t9-/m1/s1.
What are the key properties of 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide?
5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide has a molecular weight of 278.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzamide is sourced from PubChem (CID 104973145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).