2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide

C12H15ClN2O4 — CID 47080227

IUPAC2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
SMILESCOCC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-8(7-19-2)6-14-12(16)10-4-3-9(15(17)18)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyHLUFELWHYZRGLG-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.26
Rot. Bonds6

About 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide

2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide (PubChem CID 47080227) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
PubChem CID47080227
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
SMILESCOCC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O4/c1-8(7-19-2)6-14-12(16)10-4-3-9(15(17)18)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyHLUFELWHYZRGLG-UHFFFAOYSA-N
XLogP2.26
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.26
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

methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
N-(4-chloro-2-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104784808
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide (CID 47080227) is 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide is COCC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide?
The InChIKey is HLUFELWHYZRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(7-19-2)6-14-12(16)10-4-3-9(15(17)18)5-11(10)13/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide?
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 47080227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).