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

C13H18N2O4 — CID 55082199

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-3-13(4-2,9-16)14-12(17)10-6-5-7-11(8-10)15(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyWOUYGXDQKRTCQY-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.88
Rot. Bonds6

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

N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide (PubChem CID 55082199) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
PubChem CID55082199
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-3-13(4-2,9-16)14-12(17)10-6-5-7-11(8-10)15(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,14,17)
InChIKeyWOUYGXDQKRTCQY-UHFFFAOYSA-N
XLogP1.88
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxy-3-nitrobenzamide
CID 62517246
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
2,2,3-trimethyl-3-[(3-nitrobenzoyl)amino]butanoic acid
CID 65261361
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
N-(2,6-diethylphenyl)-3-nitrobenzamide
CID 731505
methyl (2R)-2-methoxy-2-[(3-nitrobenzoyl)amino]propanoate
CID 121000620
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(methoxymethyl)benzamide
CID 103604607

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide (CID 55082199) is N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide is CCC(CC)(CO)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide?
The InChIKey is WOUYGXDQKRTCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-13(4-2,9-16)14-12(17)10-6-5-7-11(8-10)15(18)19/h5-8,16H,3-4,9H2,1-2H3,(H,14,17).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide?
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 55082199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).