N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide

C12H16N2O4 — CID 2889487

IUPACN-(4-methoxy-2-nitrophenyl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-8(2)12(15)13-10-6-5-9(18-3)7-11(10)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyCMNIOKDUTCZQJB-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds5

About N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide

N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide (PubChem CID 2889487) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-methylbutanamide
PubChem CID2889487
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-8(2)12(15)13-10-6-5-9(18-3)7-11(10)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyCMNIOKDUTCZQJB-UHFFFAOYSA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide (CID 2889487) is N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide is CCC(C)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide?
The InChIKey is CMNIOKDUTCZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-8(2)12(15)13-10-6-5-9(18-3)7-11(10)14(16)17/h5-8H,4H2,1-3H3,(H,13,15).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide?
N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide has a molecular weight of 252.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-methylbutanamide is sourced from PubChem (CID 2889487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).