(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

C12H14ClN3O4 — CID 107199962

IUPAC(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H14ClN3O4/c13-10-6-7(16(19)20)5-9(11(10)14)12(18)15-3-1-8(17)2-4-15/h5-6,8,17H,1-4,14H2
InChIKeyRRKHJKUEWABQKS-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.43
Rot. Bonds2

About (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone

(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 107199962) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID107199962
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1c(Cl)cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1
InChIInChI=1S/C12H14ClN3O4/c13-10-6-7(16(19)20)5-9(11(10)14)12(18)15-3-1-8(17)2-4-15/h5-6,8,17H,1-4,14H2
InChIKeyRRKHJKUEWABQKS-UHFFFAOYSA-N
XLogP1.43
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.43
H-Bond Donors ≤ 52
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)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(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
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
(2-amino-3-chloro-5-nitrophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 107200904

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 107199962) is (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is Nc1c(Cl)cc([N+](=O)[O-])cc1C(=O)N1CCC(O)CC1.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is RRKHJKUEWABQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-10-6-7(16(19)20)5-9(11(10)14)12(18)15-3-1-8(17)2-4-15/h5-6,8,17H,1-4,14H2.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 299.71 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 107199962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).