N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide

C6H6N2O3 — CID 70139502

IUPACN-(6-oxocyclohexa-2,4-dien-1-yl)nitramide
SMILESO=C1C=CC=CC1N[N+](=O)[O-]
InChIInChI=1S/C6H6N2O3/c9-6-4-2-1-3-5(6)7-8(10)11/h1-5,7H
InChIKeyYLDIZMMBGZCMSC-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.17
Rot. Bonds2

About N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide

N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide (PubChem CID 70139502) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide.

Molecular Properties

Compound NameN-(6-oxocyclohexa-2,4-dien-1-yl)nitramide
PubChem CID70139502
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC NameN-(6-oxocyclohexa-2,4-dien-1-yl)nitramide
SMILESO=C1C=CC=CC1N[N+](=O)[O-]
InChIInChI=1S/C6H6N2O3/c9-6-4-2-1-3-5(6)7-8(10)11/h1-5,7H
InChIKeyYLDIZMMBGZCMSC-UHFFFAOYSA-N
XLogP-0.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide?
The IUPAC name of N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide (CID 70139502) is N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide.
What is the SMILES notation for N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide?
The canonical SMILES for N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide is O=C1C=CC=CC1N[N+](=O)[O-].
What is the InChIKey of N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide?
The InChIKey is YLDIZMMBGZCMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c9-6-4-2-1-3-5(6)7-8(10)11/h1-5,7H.
What are the key properties of N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide?
N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide has a molecular weight of 154.12 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxocyclohexa-2,4-dien-1-yl)nitramide is sourced from PubChem (CID 70139502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).