N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide

C12H16N3O3+ — CID 7479162

IUPACN-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c16-12(9-14-7-3-4-8-14)13-10-5-1-2-6-11(10)15(17)18/h1-2,5-6H,3-4,7-9H2,(H,13,16)/p+1
InChIKeyYYCQXBBDQJKXFJ-UHFFFAOYSA-O
MW250.28 g/mol
LogP0.21
Rot. Bonds4

About N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide

N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide (PubChem CID 7479162) has the molecular formula C12H16N3O3+ and a molecular weight of 250.28 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
PubChem CID7479162
Molecular FormulaC12H16N3O3+
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC NameN-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
SMILESO=C(C[NH+]1CCCC1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c16-12(9-14-7-3-4-8-14)13-10-5-1-2-6-11(10)15(17)18/h1-2,5-6H,3-4,7-9H2,(H,13,16)/p+1
InChIKeyYYCQXBBDQJKXFJ-UHFFFAOYSA-O
XLogP0.21
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9337573
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-(2-acetylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894869
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-bromoacetyl bromide;2-bromo-N-(2-nitrophenyl)acetamide
CID 158137216
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide?
The IUPAC name of N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide (CID 7479162) is N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide?
The canonical SMILES for N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide is O=C(C[NH+]1CCCC1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide?
The InChIKey is YYCQXBBDQJKXFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O3/c16-12(9-14-7-3-4-8-14)13-10-5-1-2-6-11(10)15(17)18/h1-2,5-6H,3-4,7-9H2,(H,13,16)/p+1.
What are the key properties of N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide?
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide has a molecular weight of 250.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide is sourced from PubChem (CID 7479162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).