(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C13H17ClN4O3 — CID 107200506

IUPAC(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H17ClN4O3/c1-16(2)8-3-4-17(7-8)13(19)10-5-9(18(20)21)6-11(14)12(10)15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyCUSGLCDCWGBNEI-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.61
Rot. Bonds3

About (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 107200506) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID107200506
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H17ClN4O3/c1-16(2)8-3-4-17(7-8)13(19)10-5-9(18(20)21)6-11(14)12(10)15/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyCUSGLCDCWGBNEI-UHFFFAOYSA-N
XLogP1.61
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 107200904
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 107200506) is (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is CUSGLCDCWGBNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-16(2)8-3-4-17(7-8)13(19)10-5-9(18(20)21)6-11(14)12(10)15/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 312.76 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107200506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).