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

C13H18N4O4 — CID 115549496

IUPAC(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNNc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-15-11-6-3-5-10(12(11)17(20)21)13(19)16-7-2-1-4-9(16)8-18/h3,5-6,9,15,18H,1-2,4,7-8,14H2
InChIKeyLFOAECLANSCVIT-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.87
Rot. Bonds4

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

(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 115549496) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID115549496
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNNc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-15-11-6-3-5-10(12(11)17(20)21)13(19)16-7-2-1-4-9(16)8-18/h3,5-6,9,15,18H,1-2,4,7-8,14H2
InChIKeyLFOAECLANSCVIT-UHFFFAOYSA-N
XLogP0.87
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
(3-ethylmorpholin-4-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549366
[3-(methylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 115548215
3-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitrobenzamide
CID 106025899
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
(3,3-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-2-nitrophenyl)methanone
CID 115549690
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406

Frequently Asked Questions

What is the IUPAC name of (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 115549496) is (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is NNc1cccc(C(=O)N2CCCCC2CO)c1[N+](=O)[O-].
What is the InChIKey of (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is LFOAECLANSCVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-15-11-6-3-5-10(12(11)17(20)21)13(19)16-7-2-1-4-9(16)8-18/h3,5-6,9,15,18H,1-2,4,7-8,14H2.
What are the key properties of (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone?
(3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 294.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydrazinyl-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 115549496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).