1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H17Cl2N3O3 — CID 106891941

IUPAC1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-16(2)6-9-3-10(19)7-17(9)13-11(14)4-8(18(20)21)5-12(13)15/h4-5,9-10,19H,3,6-7H2,1-2H3
InChIKeyBLYIDHQGVLDHTI-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.40
Rot. Bonds4

About 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 106891941) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID106891941
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17Cl2N3O3/c1-16(2)6-9-3-10(19)7-17(9)13-11(14)4-8(18(20)21)5-12(13)15/h4-5,9-10,19H,3,6-7H2,1-2H3
InChIKeyBLYIDHQGVLDHTI-UHFFFAOYSA-N
XLogP2.40
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.40
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-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
CID 66056408
1-(3,5-difluoro-2-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 115509863
1-(4,6-diamino-3-chloro-2-fluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 103553250
5-[(dimethylamino)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-ol
CID 66053376
5-[(dimethylamino)methyl]-1-[6-(methylamino)-5-nitropyrimidin-4-yl]pyrrolidin-3-ol
CID 80831961
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056048
1-(6-amino-2,3-difluorophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66055798
1-[2-(aminomethyl)-3-chlorophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054390
2-bromo-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 107276480
2-[1-(2,6-dichloro-4-nitrophenyl)piperidin-2-yl]ethanol
CID 106891932
1-[5-chloro-2-(methylamino)pyrimidin-4-yl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 80856110

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 106891941) is 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is BLYIDHQGVLDHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c1-16(2)6-9-3-10(19)7-17(9)13-11(14)4-8(18(20)21)5-12(13)15/h4-5,9-10,19H,3,6-7H2,1-2H3.
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 334.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 106891941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).