2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine

C10H10N3O3- — CID 71664215

IUPAC2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
SMILESCC(=N/[O-])/C(C)=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O3/c1-7(8(2)12-14)11-9-4-3-5-10(6-9)13(15)16/h3-6,14H,1-2H3/p-1/b11-7+,12-8-
InChIKeyXQLORFLQCIRHRU-RLCSYUECSA-M
MW220.21 g/mol
LogP2.65
Rot. Bonds3

About 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine

2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine (PubChem CID 71664215) has the molecular formula C10H10N3O3- and a molecular weight of 220.21 g/mol. Its IUPAC name is 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine.

Molecular Properties

Compound Name2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
PubChem CID71664215
Molecular FormulaC10H10N3O3-
Molecular Weight220.21 g/mol
Exact Mass220.07
IUPAC Name2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine
SMILESCC(=N/[O-])/C(C)=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N3O3/c1-7(8(2)12-14)11-9-4-3-5-10(6-9)13(15)16/h3-6,14H,1-2H3/p-1/b11-7+,12-8-
InChIKeyXQLORFLQCIRHRU-RLCSYUECSA-M
XLogP2.65
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
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4-hydroxy-1-methyl-3-[C-methyl-N-(3-nitrophenyl)carbonimidoyl]quinolin-2-one
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CID 174796132
CID 174796132
1-methyl-3-nitrobenzene
CID 7422
N-methyl-3-nitro-N-[(3-nitrophenyl)diazenyl]aniline
CID 4008195

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine?
The IUPAC name of 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine (CID 71664215) is 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine.
What is the SMILES notation for 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine?
The canonical SMILES for 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine is CC(=N/[O-])/C(C)=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine?
The InChIKey is XQLORFLQCIRHRU-RLCSYUECSA-M. The full InChI is InChI=1S/C10H11N3O3/c1-7(8(2)12-14)11-9-4-3-5-10(6-9)13(15)16/h3-6,14H,1-2H3/p-1/b11-7+,12-8-.
What are the key properties of 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine?
2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine has a molecular weight of 220.21 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-nitrophenyl)-3-N-oxidobutane-2,3-diimine is sourced from PubChem (CID 71664215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).