(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

C13H18N4O4 — CID 62681422

IUPAC(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNNc1cc(C(=O)N2CCCC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-15-11-6-10(3-4-12(11)17(20)21)13(19)16-5-1-2-9(7-16)8-18/h3-4,6,9,15,18H,1-2,5,7-8,14H2
InChIKeyPPNDHZZJHFILHT-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.72
Rot. Bonds4

About (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone

(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 62681422) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID62681422
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNNc1cc(C(=O)N2CCCC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c14-15-11-6-10(3-4-12(11)17(20)21)13(19)16-5-1-2-9(7-16)8-18/h3-4,6,9,15,18H,1-2,5,7-8,14H2
InChIKeyPPNDHZZJHFILHT-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
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-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 39950144
(2-ethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 62681247
(3,4-dimethylpyrrolidin-1-yl)-(3-hydrazinyl-4-nitrophenyl)methanone
CID 79187045
[3-(hydroxymethyl)piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3282129
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
(3-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 119378626
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-4-nitrobenzamide
CID 62856100
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268

Frequently Asked Questions

What is the IUPAC name of (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 62681422) is (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is NNc1cc(C(=O)N2CCCC(CO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is PPNDHZZJHFILHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-15-11-6-10(3-4-12(11)17(20)21)13(19)16-5-1-2-9(7-16)8-18/h3-4,6,9,15,18H,1-2,5,7-8,14H2.
What are the key properties of (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone?
(3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 294.31 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydrazinyl-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 62681422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).