N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide

C14H20N2O5 — CID 62517246

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-4-14(5-2,9-17)15-13(18)10-6-7-12(21-3)11(8-10)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyIOARBLZBWBYUMO-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.88
Rot. Bonds7

About N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide

N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide (PubChem CID 62517246) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
PubChem CID62517246
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-4-14(5-2,9-17)15-13(18)10-6-7-12(21-3)11(8-10)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18)
InChIKeyIOARBLZBWBYUMO-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-(bromomethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114315382
N-[3-(chloromethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 114304700
N-(2-cyanobutan-2-yl)-4-methoxy-3-nitrobenzamide
CID 61119589
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide (CID 62517246) is N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide is CCC(CC)(CO)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
The InChIKey is IOARBLZBWBYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-14(5-2,9-17)15-13(18)10-6-7-12(21-3)11(8-10)16(19)20/h6-8,17H,4-5,9H2,1-3H3,(H,15,18).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide?
N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 62517246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).