N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide

C15H20N2O4 — CID 76945959

IUPACN-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-3-15(4-2,11-18)16-14(19)9-8-12-6-5-7-13(10-12)17(20)21/h5-10,18H,3-4,11H2,1-2H3,(H,16,19)
InChIKeySSKLYBMSSOCLPE-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.28
Rot. Bonds7

About N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide

N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 76945959) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID76945959
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC NameN-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCC(CC)(CO)NC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-3-15(4-2,11-18)16-14(19)9-8-12-6-5-7-13(10-12)17(20)21/h5-10,18H,3-4,11H2,1-2H3,(H,16,19)
InChIKeySSKLYBMSSOCLPE-UHFFFAOYSA-N
XLogP2.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
(Z)-N-[4-[(2S)-butan-2-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2268619
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 76945959) is N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide is CCC(CC)(CO)NC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is SSKLYBMSSOCLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-15(4-2,11-18)16-14(19)9-8-12-6-5-7-13(10-12)17(20)21/h5-10,18H,3-4,11H2,1-2H3,(H,16,19).
What are the key properties of N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 2.28, 7 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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 76945959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).