N-(1-methoxypropan-2-yl)-3-nitrobenzamide

C11H14N2O4 — CID 2904956

IUPACN-(1-methoxypropan-2-yl)-3-nitrobenzamide
SMILESCOCC(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8(7-17-2)12-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyRILFCHKBYUGTPR-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.36
Rot. Bonds5

About N-(1-methoxypropan-2-yl)-3-nitrobenzamide

N-(1-methoxypropan-2-yl)-3-nitrobenzamide (PubChem CID 2904956) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-3-nitrobenzamide
PubChem CID2904956
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC NameN-(1-methoxypropan-2-yl)-3-nitrobenzamide
SMILESCOCC(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8(7-17-2)12-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyRILFCHKBYUGTPR-UHFFFAOYSA-N
XLogP1.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.36
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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Related Compounds

Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
(R)-(-)-N-(3,5-Dinitrobenzoyl)-alpha-phenylethylamine
CID 2794133
Morpholino(4-nitrophenyl)methanone
CID 220838
N-(2-hydroxy-ethyl)-3,5-dinitro-benzamide
CID 351143
N-Methyl-4-nitrobenzamide
CID 347921
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-nitrobenzamide hydrochloride
CID 14783868
3-Nitro-N-[(1r)-1-Phenylethyl]-5-(Trifluoromethyl)benzamide
CID 57339440
N-{[(1-cyclopropylethyl)amino]carbonyl}-3-nitrobenzamide
CID 2829762
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
N-(cyclopropylmethyl)-3,5-dinitrobenzamide
CID 4374687
Benzamide, N-[2-(4-nitrophenyl)ethyl]-
CID 913108

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-3-nitrobenzamide (CID 2904956) is N-(1-methoxypropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-3-nitrobenzamide is COCC(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-3-nitrobenzamide?
The InChIKey is RILFCHKBYUGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(7-17-2)12-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14).
What are the key properties of N-(1-methoxypropan-2-yl)-3-nitrobenzamide?
N-(1-methoxypropan-2-yl)-3-nitrobenzamide has a molecular weight of 238.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 2904956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).