4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide

C14H20N4O3 — CID 76935316

IUPAC4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c15-14(16-19)11-6-7-12(13(10-11)18(20)21)17-8-4-2-1-3-5-9-17/h6-7,10,19H,1-5,8-9H2,(H2,15,16)
InChIKeyLUBYKIRIGQSRGJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.46
Rot. Bonds3

About 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide

4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide (PubChem CID 76935316) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
PubChem CID76935316
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c15-14(16-19)11-6-7-12(13(10-11)18(20)21)17-8-4-2-1-3-5-9-17/h6-7,10,19H,1-5,8-9H2,(H2,15,16)
InChIKeyLUBYKIRIGQSRGJ-UHFFFAOYSA-N
XLogP2.46
TPSA104.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N'-hydroxy-4-(4-methylpiperazin-1-yl)-3-nitrobenzenecarboximidamide
CID 76935346
4-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 106669692
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
CID 124907774
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide (CID 76935316) is 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide is NC(=NO)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
The InChIKey is LUBYKIRIGQSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c15-14(16-19)11-6-7-12(13(10-11)18(20)21)17-8-4-2-1-3-5-9-17/h6-7,10,19H,1-5,8-9H2,(H2,15,16).
What are the key properties of 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide?
4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide has a molecular weight of 292.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).