N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide

C6H6N4O5 — CID 141463593

IUPACN-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide
SMILESO=NNC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H6N4O5/c11-8-7-6(10(14)15)3-1-5(2-4-6)9(12)13/h1-3H,4H2,(H,7,11)
InChIKeyXAYDPGJKTNZBEY-UHFFFAOYSA-N
MW214.14 g/mol
LogP0.35
Rot. Bonds4

About N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide

N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide (PubChem CID 141463593) has the molecular formula C6H6N4O5 and a molecular weight of 214.14 g/mol. Its IUPAC name is N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide.

Molecular Properties

Compound NameN-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide
PubChem CID141463593
Molecular FormulaC6H6N4O5
Molecular Weight214.14 g/mol
Exact Mass214.03
IUPAC NameN-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide
SMILESO=NNC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1
InChIInChI=1S/C6H6N4O5/c11-8-7-6(10(14)15)3-1-5(2-4-6)9(12)13/h1-3H,4H2,(H,7,11)
InChIKeyXAYDPGJKTNZBEY-UHFFFAOYSA-N
XLogP0.35
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide?
The IUPAC name of N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide (CID 141463593) is N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide.
What is the SMILES notation for N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide?
The canonical SMILES for N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide is O=NNC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1.
What is the InChIKey of N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide?
The InChIKey is XAYDPGJKTNZBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O5/c11-8-7-6(10(14)15)3-1-5(2-4-6)9(12)13/h1-3H,4H2,(H,7,11).
What are the key properties of N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide?
N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide has a molecular weight of 214.14 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dinitrocyclohexa-2,4-dien-1-yl)nitrous amide is sourced from PubChem (CID 141463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).