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

C12H15ClN2O4 — CID 114277075

IUPAC3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCON(CC(C)C)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(2)7-14(19-3)12(16)9-5-4-6-10(13)11(9)15(17)18/h4-6,8H,7H2,1-3H3
InChIKeyMUBBACFLBZFMHF-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.91
Rot. Bonds5

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

3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide (PubChem CID 114277075) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
PubChem CID114277075
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCON(CC(C)C)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(2)7-14(19-3)12(16)9-5-4-6-10(13)11(9)15(17)18/h4-6,8H,7H2,1-3H3
InChIKeyMUBBACFLBZFMHF-UHFFFAOYSA-N
XLogP2.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 115541100
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
CID 103737148
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(2-methoxyethyl)-N-(2-methylpropyl)-2-nitroaniline
CID 104838908
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide (CID 114277075) is 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide is CON(CC(C)C)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide?
The InChIKey is MUBBACFLBZFMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(2)7-14(19-3)12(16)9-5-4-6-10(13)11(9)15(17)18/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide?
3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide has a molecular weight of 286.72 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 114277075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).