(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C12H14ClN3O3 — CID 115300102

IUPAC(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14ClN3O3/c1-14-8-5-6-15(7-8)12(17)11-9(13)3-2-4-10(11)16(18)19/h2-4,8,14H,5-7H2,1H3
InChIKeyUIKKKVIKQVHYGJ-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.68
Rot. Bonds3

About (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 115300102) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID115300102
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14ClN3O3/c1-14-8-5-6-15(7-8)12(17)11-9(13)3-2-4-10(11)16(18)19/h2-4,8,14H,5-7H2,1H3
InChIKeyUIKKKVIKQVHYGJ-UHFFFAOYSA-N
XLogP1.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 114801490
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81469965
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
2-chloro-6-nitrobenzoic acid
CID 170923318

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 115300102) is (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is UIKKKVIKQVHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-14-8-5-6-15(7-8)12(17)11-9(13)3-2-4-10(11)16(18)19/h2-4,8,14H,5-7H2,1H3.
What are the key properties of (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 283.71 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 115300102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).