2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide

C14H14N4O4 — CID 88806673

IUPAC2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide
SMILESCC(NC(=O)[NH+]([O-])c1ccccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H14N4O4/c1-10(11-6-4-5-9-15-11)16-14(19)17(20)12-7-2-3-8-13(12)18(21)22/h2-10,17H,1H3,(H,16,19)
InChIKeyXHIBLAFVDPOEIO-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.47
Rot. Bonds4

About 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide

2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide (PubChem CID 88806673) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide.

Molecular Properties

Compound Name2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide
PubChem CID88806673
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide
SMILESCC(NC(=O)[NH+]([O-])c1ccccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C14H14N4O4/c1-10(11-6-4-5-9-15-11)16-14(19)17(20)12-7-2-3-8-13(12)18(21)22/h2-10,17H,1H3,(H,16,19)
InChIKeyXHIBLAFVDPOEIO-UHFFFAOYSA-N
XLogP1.47
TPSA112.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenoxy)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 8700559
2-(2-nitrophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700556
4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 17402957
3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43181334
(1R)-N-[(2-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648797
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
(R)-(2-nitrophenyl)-pyridin-2-ylmethanol
CID 98041201
2-[(1R,2R)-1,2-dichloro-2-(2-nitrophenyl)ethyl]pyridine
CID 7142020
2-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 43524403
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43524371

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide?
The IUPAC name of 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide (CID 88806673) is 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide.
What is the SMILES notation for 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide?
The canonical SMILES for 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide is CC(NC(=O)[NH+]([O-])c1ccccc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide?
The InChIKey is XHIBLAFVDPOEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-10(11-6-4-5-9-15-11)16-14(19)17(20)12-7-2-3-8-13(12)18(21)22/h2-10,17H,1H3,(H,16,19).
What are the key properties of 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide?
2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide has a molecular weight of 302.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide is sourced from PubChem (CID 88806673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).