(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

C13H17N3O4 — CID 115548833

IUPAC(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-6-3-5-10(12(11)16(19)20)13(18)15-7-2-1-4-9(15)8-17/h3,5-6,9,17H,1-2,4,7-8,14H2
InChIKeyPMOXPPGCQGSPFP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.16
Rot. Bonds3

About (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone

(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 115548833) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID115548833
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c14-11-6-3-5-10(12(11)16(19)20)13(18)15-7-2-1-4-9(15)8-17/h3,5-6,9,17H,1-2,4,7-8,14H2
InChIKeyPMOXPPGCQGSPFP-UHFFFAOYSA-N
XLogP1.16
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.16
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

(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115549496
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
CID 80794415
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
(3-amino-4-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637891
(3-amino-4-pyridinyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 105069483
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
2-[1-(3-amino-2-nitrophenyl)piperidin-2-yl]ethanol
CID 80767784
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(3-amino-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 115548549

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 115548833) is (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is Nc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-].
What is the InChIKey of (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is PMOXPPGCQGSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-11-6-3-5-10(12(11)16(19)20)13(18)15-7-2-1-4-9(15)8-17/h3,5-6,9,17H,1-2,4,7-8,14H2.
What are the key properties of (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 279.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 115548833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).