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

C12H15N3O4 — CID 111778737

IUPAC(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1c(C(=O)N2CCC(O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/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,4-7,13H2
InChIKeyPWBOVZGGJHRBPK-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.77
Rot. Bonds2

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

(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 111778737) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
PubChem CID111778737
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
SMILESNc1c(C(=O)N2CCC(O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/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,4-7,13H2
InChIKeyPWBOVZGGJHRBPK-UHFFFAOYSA-N
XLogP0.77
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.77
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

1-(2-amino-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119166080
(2-amino-3-nitrophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 115678709
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
[3-(aminomethyl)pyrrolidin-1-yl]-(2-amino-3-nitrophenyl)methanone
CID 119484634
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(2-amino-3-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115696688
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119415707
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone (CID 111778737) is (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is Nc1c(C(=O)N2CCC(O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is PWBOVZGGJHRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/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,4-7,13H2.
What are the key properties of (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone?
(2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 265.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 111778737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).