N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide

C13H17ClN2O4 — CID 114305964

IUPACN-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-9(4-3-7-14)15-13(17)10-5-6-12(20-2)11(8-10)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyZUQWKIFHKLLOSJ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.74
Rot. Bonds7

About N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide

N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 114305964) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID114305964
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-9(4-3-7-14)15-13(17)10-5-6-12(20-2)11(8-10)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyZUQWKIFHKLLOSJ-UHFFFAOYSA-N
XLogP2.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloropentan-2-yl)-4-methyl-3-nitrobenzamide
CID 113273558
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-pentan-2-ylbenzamide
CID 42977352
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114304700

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide (CID 114305964) is N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(C)CCCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is ZUQWKIFHKLLOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-9(4-3-7-14)15-13(17)10-5-6-12(20-2)11(8-10)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide?
N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 114305964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).