N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide

C9H10N4O4 — CID 88847387

IUPACN-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide
SMILESCC(C)=NN(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c1-7(2)10-11(13(16)17)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2H3
InChIKeyWXERVEJNHKJOSU-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.99
Rot. Bonds4

About N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide

N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide (PubChem CID 88847387) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide
PubChem CID88847387
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC NameN-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide
SMILESCC(C)=NN(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c1-7(2)10-11(13(16)17)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2H3
InChIKeyWXERVEJNHKJOSU-UHFFFAOYSA-N
XLogP1.99
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide?
The IUPAC name of N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide (CID 88847387) is N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide.
What is the SMILES notation for N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide?
The canonical SMILES for N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide is CC(C)=NN(c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide?
The InChIKey is WXERVEJNHKJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-7(2)10-11(13(16)17)8-3-5-9(6-4-8)12(14)15/h3-6H,1-2H3.
What are the key properties of N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide?
N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide has a molecular weight of 238.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N-(propan-2-ylideneamino)nitramide is sourced from PubChem (CID 88847387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).