(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

C13H17N3O5 — CID 103538514

IUPAC(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC1OC
InChIInChI=1S/C13H17N3O5/c1-20-11-6-15(7-12(11)21-2)13(17)9-5-8(16(18)19)3-4-10(9)14/h3-5,11-12H,6-7,14H2,1-2H3
InChIKeyCFJASUKBOUPJHF-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.66
Rot. Bonds4

About (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone

(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (PubChem CID 103538514) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
PubChem CID103538514
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC1OC
InChIInChI=1S/C13H17N3O5/c1-20-11-6-15(7-12(11)21-2)13(17)9-5-8(16(18)19)3-4-10(9)14/h3-5,11-12H,6-7,14H2,1-2H3
InChIKeyCFJASUKBOUPJHF-UHFFFAOYSA-N
XLogP0.66
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
(5-amino-2,4-dimethylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530181
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
(2-chloro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410094
(3-amino-2,5-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 107121558
(5-amino-2-methylphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530114
(5-amino-2,4-difluorophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530092
(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone
CID 99790641
(2-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone (CID 103538514) is (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is COC1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC1OC.
What is the InChIKey of (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
The InChIKey is CFJASUKBOUPJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-20-11-6-15(7-12(11)21-2)13(17)9-5-8(16(18)19)3-4-10(9)14/h3-5,11-12H,6-7,14H2,1-2H3.
What are the key properties of (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone?
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone has a molecular weight of 295.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103538514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).