N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide

C14H18N2O3 — CID 71976213

IUPACN-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
SMILESC=CCCC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-4-5-6-13(17)15-14(2,3)11-7-9-12(10-8-11)16(18)19/h4,7-10H,1,5-6H2,2-3H3,(H,15,17)
InChIKeyJBNKJPSUUJSFPQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.91
Rot. Bonds6

About N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide

N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide (PubChem CID 71976213) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
PubChem CID71976213
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
SMILESC=CCCC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O3/c1-4-5-6-13(17)15-14(2,3)11-7-9-12(10-8-11)16(18)19/h4,7-10H,1,5-6H2,2-3H3,(H,15,17)
InChIKeyJBNKJPSUUJSFPQ-UHFFFAOYSA-N
XLogP2.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(4-nitrophenyl)propan-2-yl]-3-pyridin-2-ylpropanamide
CID 71923903
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
CID 139316292
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 130408779
3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
CID 102590756
2-(3,4-dichlorophenyl)-2-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 146146597
N-[2-[2-(4-nitrophenyl)propan-2-ylamino]-2-oxoethyl]thiophene-3-carboxamide
CID 86796437
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
CID 96562622
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2-methyl-2-(pent-4-enoylamino)propanoic acid
CID 62680056
1-but-3-enyl-4-nitrobenzene
CID 18993436

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide?
The IUPAC name of N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide (CID 71976213) is N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide?
The canonical SMILES for N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide is C=CCCC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide?
The InChIKey is JBNKJPSUUJSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-5-6-13(17)15-14(2,3)11-7-9-12(10-8-11)16(18)19/h4,7-10H,1,5-6H2,2-3H3,(H,15,17).
What are the key properties of N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide?
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide is sourced from PubChem (CID 71976213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).