2-nitro-N,N-di(propan-2-yl)benzamide

C13H18N2O3 — CID 2838505

IUPAC2-nitro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O3/c1-9(2)14(10(3)4)13(16)11-7-5-6-8-12(11)15(17)18/h5-10H,1-4H3
InChIKeyUIMVXLLXZGXSAU-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.85
Rot. Bonds4

About 2-nitro-N,N-di(propan-2-yl)benzamide

2-nitro-N,N-di(propan-2-yl)benzamide (PubChem CID 2838505) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-nitro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N,N-di(propan-2-yl)benzamide
PubChem CID2838505
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-nitro-N,N-di(propan-2-yl)benzamide
SMILESCC(C)N(C(=O)c1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18N2O3/c1-9(2)14(10(3)4)13(16)11-7-5-6-8-12(11)15(17)18/h5-10H,1-4H3
InChIKeyUIMVXLLXZGXSAU-UHFFFAOYSA-N
XLogP2.85
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-nitro-N,N-di(propan-2-yl)benzamide?
The IUPAC name of 2-nitro-N,N-di(propan-2-yl)benzamide (CID 2838505) is 2-nitro-N,N-di(propan-2-yl)benzamide.
What is the SMILES notation for 2-nitro-N,N-di(propan-2-yl)benzamide?
The canonical SMILES for 2-nitro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-nitro-N,N-di(propan-2-yl)benzamide?
The InChIKey is UIMVXLLXZGXSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)14(10(3)4)13(16)11-7-5-6-8-12(11)15(17)18/h5-10H,1-4H3.
What are the key properties of 2-nitro-N,N-di(propan-2-yl)benzamide?
2-nitro-N,N-di(propan-2-yl)benzamide has a molecular weight of 250.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 2838505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).