[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone

C13H16FN3O4 — CID 103538449

IUPAC[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCNc1cc(C(=O)N2CCC(OC)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-15-11-5-9(12(17(19)20)6-10(11)14)13(18)16-4-3-8(7-16)21-2/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJSFWMWSZXNEUSD-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.64
Rot. Bonds4

About [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone

[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103538449) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103538449
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCNc1cc(C(=O)N2CCC(OC)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H16FN3O4/c1-15-11-5-9(12(17(19)20)6-10(11)14)13(18)16-4-3-8(7-16)21-2/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJSFWMWSZXNEUSD-UHFFFAOYSA-N
XLogP1.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
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

(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
2-azabicyclo[2.2.1]heptan-2-yl-[4-fluoro-5-(methylamino)-2-nitrophenyl]methanone
CID 62174221
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62249885
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087
3,4-difluoro-5-(3-methoxypyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 103540928

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone (CID 103538449) is [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone is CNc1cc(C(=O)N2CCC(OC)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is JSFWMWSZXNEUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-15-11-5-9(12(17(19)20)6-10(11)14)13(18)16-4-3-8(7-16)21-2/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
[4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 297.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-(methylamino)-2-nitrophenyl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103538449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).