N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide

C13H18N4O4 — CID 76935388

IUPACN'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1OCCN1CCCC1
InChIInChI=1S/C13H18N4O4/c14-13(15-18)11-9-10(17(19)20)3-4-12(11)21-8-7-16-5-1-2-6-16/h3-4,9,18H,1-2,5-8H2,(H2,14,15)
InChIKeyVRMHZTOIDAFGOP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.16
Rot. Bonds6

About N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide

N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide (PubChem CID 76935388) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
PubChem CID76935388
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
SMILESNC(=NO)c1cc([N+](=O)[O-])ccc1OCCN1CCCC1
InChIInChI=1S/C13H18N4O4/c14-13(15-18)11-9-10(17(19)20)3-4-12(11)21-8-7-16-5-1-2-6-16/h3-4,9,18H,1-2,5-8H2,(H2,14,15)
InChIKeyVRMHZTOIDAFGOP-UHFFFAOYSA-N
XLogP1.16
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
N'-hydroxy-4-methyl-3-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107912480
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
N'-hydroxy-5-nitro-2-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 76935447
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
[2-(2-morpholin-4-ylethoxy)-4-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 86098568
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
2-chloro-N'-hydroxy-4-(2-piperidin-1-ylethoxy)benzenecarboximidamide
CID 76981662

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide (CID 76935388) is N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide is NC(=NO)c1cc([N+](=O)[O-])ccc1OCCN1CCCC1.
What is the InChIKey of N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
The InChIKey is VRMHZTOIDAFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c14-13(15-18)11-9-10(17(19)20)3-4-12(11)21-8-7-16-5-1-2-6-16/h3-4,9,18H,1-2,5-8H2,(H2,14,15).
What are the key properties of N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide?
N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide has a molecular weight of 294.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-nitro-2-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide is sourced from PubChem (CID 76935388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).