(3-methylphenyl)-nitroimino-oxidoazanium

C7H7N3O3 — CID 177370701

IUPAC(3-methylphenyl)-nitroimino-oxidoazanium
SMILESCc1cccc([N+]([O-])=N[N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O3/c1-6-3-2-4-7(5-6)9(11)8-10(12)13/h2-5H,1H3
InChIKeyMVKBBTXDXZAIQS-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.78
Rot. Bonds2

About (3-methylphenyl)-nitroimino-oxidoazanium

(3-methylphenyl)-nitroimino-oxidoazanium (PubChem CID 177370701) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is (3-methylphenyl)-nitroimino-oxidoazanium.

Molecular Properties

Compound Name(3-methylphenyl)-nitroimino-oxidoazanium
PubChem CID177370701
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name(3-methylphenyl)-nitroimino-oxidoazanium
SMILESCc1cccc([N+]([O-])=N[N+](=O)[O-])c1
InChIInChI=1S/C7H7N3O3/c1-6-3-2-4-7(5-6)9(11)8-10(12)13/h2-5H,1H3
InChIKeyMVKBBTXDXZAIQS-UHFFFAOYSA-N
XLogP1.78
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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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Related Compounds

1-methyl-3-nitrobenzene
CID 7422
sodium hydroxyimino-(3-methylphenyl)-oxidoazanium
CID 136668921
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
nitric acid;1,3-xylene
CID 172865118
1,3-dinitrobenzene;3-methylaniline
CID 158923372
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1,3-dinitrobenzene;N-(3-methylphenyl)formamide
CID 174339659
CID 174660657
CID 174660657
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
ethane;1,3-xylene
CID 54570178
phosphane;tris(1,3-xylene)
CID 67351774

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-nitroimino-oxidoazanium?
The IUPAC name of (3-methylphenyl)-nitroimino-oxidoazanium (CID 177370701) is (3-methylphenyl)-nitroimino-oxidoazanium.
What is the SMILES notation for (3-methylphenyl)-nitroimino-oxidoazanium?
The canonical SMILES for (3-methylphenyl)-nitroimino-oxidoazanium is Cc1cccc([N+]([O-])=N[N+](=O)[O-])c1.
What is the InChIKey of (3-methylphenyl)-nitroimino-oxidoazanium?
The InChIKey is MVKBBTXDXZAIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-6-3-2-4-7(5-6)9(11)8-10(12)13/h2-5H,1H3.
What are the key properties of (3-methylphenyl)-nitroimino-oxidoazanium?
(3-methylphenyl)-nitroimino-oxidoazanium has a molecular weight of 181.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-nitroimino-oxidoazanium is sourced from PubChem (CID 177370701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).