(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

C13H17N3O3 — CID 62153181

IUPAC(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-2-10-4-3-7-15(10)13(17)9-5-6-11(14)12(8-9)16(18)19/h5-6,8,10H,2-4,7,14H2,1H3
InChIKeyOKKLVZGQUNMVKD-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.19
Rot. Bonds3

About (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone

(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (PubChem CID 62153181) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
PubChem CID62153181
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
SMILESCCC1CCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-2-10-4-3-7-15(10)13(17)9-5-6-11(14)12(8-9)16(18)19/h5-6,8,10H,2-4,7,14H2,1H3
InChIKeyOKKLVZGQUNMVKD-UHFFFAOYSA-N
XLogP2.19
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62234108
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396
(3-aminophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973373
(2-amino-6-fluoro-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 107122808
(2,5-difluoro-4-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 104699277

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone (CID 62153181) is (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is CCC1CCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
The InChIKey is OKKLVZGQUNMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-10-4-3-7-15(10)13(17)9-5-6-11(14)12(8-9)16(18)19/h5-6,8,10H,2-4,7,14H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone has a molecular weight of 263.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 62153181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).