N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide

C13H18N4O4 — CID 76934968

IUPACN'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1
InChIInChI=1S/C13H18N4O4/c14-13(15-19)11-7-10(17(20)21)1-2-12(11)16-5-3-9(8-18)4-6-16/h1-2,7,9,18-19H,3-6,8H2,(H2,14,15)
InChIKeyKVJRMWKFBLQUTB-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.90
Rot. Bonds4

About N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide

N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide (PubChem CID 76934968) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
PubChem CID76934968
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1
InChIInChI=1S/C13H18N4O4/c14-13(15-19)11-7-10(17(20)21)1-2-12(11)16-5-3-9(8-18)4-6-16/h1-2,7,9,18-19H,3-6,8H2,(H2,14,15)
InChIKeyKVJRMWKFBLQUTB-UHFFFAOYSA-N
XLogP0.90
TPSA125.22 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 ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
N'-hydroxy-2-(3-hydroxy-4-methylpiperidin-1-yl)-5-nitrobenzenecarboximidamide
CID 102958217
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
2-(4-ethylpiperidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935223
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzoic acid
CID 26597780

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide (CID 76934968) is N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide is NC(=NO)c1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide?
The InChIKey is KVJRMWKFBLQUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-13(15-19)11-7-10(17(20)21)1-2-12(11)16-5-3-9(8-18)4-6-16/h1-2,7,9,18-19H,3-6,8H2,(H2,14,15).
What are the key properties of N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide has a molecular weight of 294.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).