N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide

C13H18N2O5 — CID 104783706

IUPACN-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-13(2,17)8-14(3)12(16)10-6-5-9(15(18)19)7-11(10)20-4/h5-7,17H,8H2,1-4H3
InChIKeyXXCBXKIHNBPQMJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.45
Rot. Bonds5

About N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide

N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide (PubChem CID 104783706) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
PubChem CID104783706
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)N(C)CC(C)(C)O
InChIInChI=1S/C13H18N2O5/c1-13(2,17)8-14(3)12(16)10-6-5-9(15(18)19)7-11(10)20-4/h5-7,17H,8H2,1-4H3
InChIKeyXXCBXKIHNBPQMJ-UHFFFAOYSA-N
XLogP1.45
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N-(2-bromopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 113452723
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
2-methoxy-4-nitrobenzoate
CID 6995516
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783836
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
N-(2-amino-1-cyclopropylethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 116651849

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide (CID 104783706) is N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)N(C)CC(C)(C)O.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
The InChIKey is XXCBXKIHNBPQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,17)8-14(3)12(16)10-6-5-9(15(18)19)7-11(10)20-4/h5-7,17H,8H2,1-4H3.
What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide?
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide has a molecular weight of 282.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 104783706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).