N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide

C12H15ClN2O3 — CID 113271149

IUPACN-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15ClN2O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7H2,1-2H3,(H,14,16)
InChIKeyKAZBURFZWCZUQW-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.65
Rot. Bonds5

About N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide

N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide (PubChem CID 113271149) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
PubChem CID113271149
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H15ClN2O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7H2,1-2H3,(H,14,16)
InChIKeyKAZBURFZWCZUQW-UHFFFAOYSA-N
XLogP2.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
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CID 3452244
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024

Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide (CID 113271149) is N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide is CCC(CCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is KAZBURFZWCZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7H2,1-2H3,(H,14,16).
What are the key properties of N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide?
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 113271149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).