[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C13H17N3O4 — CID 62941605

IUPAC[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCNc1cc(C(=O)N2CCC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(19)20)13(18)15-6-5-10(17)8-15/h3-4,7,10,14,17H,2,5-6,8H2,1H3
InChIKeySTVJLIWJJMMOHS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.23
Rot. Bonds4

About [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62941605) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62941605
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCCNc1cc(C(=O)N2CCC(O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(19)20)13(18)15-6-5-10(17)8-15/h3-4,7,10,14,17H,2,5-6,8H2,1H3
InChIKeySTVJLIWJJMMOHS-UHFFFAOYSA-N
XLogP1.23
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
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

[4-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 60675953
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358168
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
[2-(ethylamino)-4-pyridinyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62942527
[1-[4-(ethylamino)-3-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 122702883
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
[4-nitro-3-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62682843
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 62941605) is [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CCNc1cc(C(=O)N2CCC(O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is STVJLIWJJMMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-14-11-7-9(3-4-12(11)16(19)20)13(18)15-6-5-10(17)8-15/h3-4,7,10,14,17H,2,5-6,8H2,1H3.
What are the key properties of [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-4-nitrophenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62941605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).