N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide

C14H18N2O5 — CID 11680891

IUPACN-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide
SMILESCCCC(=O)NCCC(=O)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-3-4-14(18)15-8-7-13(17)11-9-10(21-2)5-6-12(11)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyNESDGCFRCXJXFE-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.09
Rot. Bonds8

About N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide

N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide (PubChem CID 11680891) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide.

Molecular Properties

Compound NameN-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide
PubChem CID11680891
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC NameN-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide
SMILESCCCC(=O)NCCC(=O)c1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-3-4-14(18)15-8-7-13(17)11-9-10(21-2)5-6-12(11)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18)
InChIKeyNESDGCFRCXJXFE-UHFFFAOYSA-N
XLogP2.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]-4-methylpyridine-2-carboxamide
CID 138563916
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CID 21275738
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
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CID 53341761
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N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
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N-(1-aminohexan-2-yl)-5-methoxy-2-nitrobenzamide
CID 119665416
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
5-methoxy-2-nitro-N-[2-[(S)-phenylsulfinyl]ethyl]benzamide
CID 96515513
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CID 55953445

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide?
The IUPAC name of N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide (CID 11680891) is N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide.
What is the SMILES notation for N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide?
The canonical SMILES for N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide is CCCC(=O)NCCC(=O)c1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide?
The InChIKey is NESDGCFRCXJXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-4-14(18)15-8-7-13(17)11-9-10(21-2)5-6-12(11)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,18).
What are the key properties of N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide?
N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide has a molecular weight of 294.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methoxy-2-nitrophenyl)-3-oxopropyl]butanamide is sourced from PubChem (CID 11680891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).