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

C12H13ClN2O4 — CID 112576230

IUPAC(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCC(O)CC1
InChIInChI=1S/C12H13ClN2O4/c13-11-9(2-1-3-10(11)15(18)19)12(17)14-6-4-8(16)5-7-14/h1-3,8,16H,4-7H2
InChIKeyMMHYBRKLBUKRBV-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.85
Rot. Bonds2

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

(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 112576230) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID112576230
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1Cl)N1CCC(O)CC1
InChIInChI=1S/C12H13ClN2O4/c13-11-9(2-1-3-10(11)15(18)19)12(17)14-6-4-8(16)5-7-14/h1-3,8,16H,4-7H2
InChIKeyMMHYBRKLBUKRBV-UHFFFAOYSA-N
XLogP1.85
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.85
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

(2-chloro-3-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 115931036
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778737
(2-chloro-3-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 115930933
(4-chloro-2-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43391684
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
2-chloro-3-nitrobenzoyl bromide
CID 139677086

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 112576230) is (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1Cl)N1CCC(O)CC1.
What is the InChIKey of (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is MMHYBRKLBUKRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-11-9(2-1-3-10(11)15(18)19)12(17)14-6-4-8(16)5-7-14/h1-3,8,16H,4-7H2.
What are the key properties of (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 284.70 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 112576230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).