1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione

C14H15N3O4 — CID 24761538

IUPAC1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
SMILESC=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-2-8-15-11-7-6-10(9-12(11)17(20)21)16-13(18)4-3-5-14(16)19/h2,6-7,9,15H,1,3-5,8H2
InChIKeyAUIRZDYRNKRDQD-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione

1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione (PubChem CID 24761538) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
PubChem CID24761538
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione
SMILESC=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-2-8-15-11-7-6-10(9-12(11)17(20)21)16-13(18)4-3-5-14(16)19/h2,6-7,9,15H,1,3-5,8H2
InChIKeyAUIRZDYRNKRDQD-UHFFFAOYSA-N
XLogP2.24
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
4-[2-[4-(2,6-dioxopiperidin-1-yl)-2-nitroanilino]ethyl]benzenesulfonamide
CID 46374519
5-[3-nitro-4-(prop-2-enylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375104
1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
1-[3-nitro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)phenyl]piperidine-2,6-dione
CID 3339995
N-[4-[4-(2,5-dioxopyrrolidin-1-yl)-2-nitroanilino]phenyl]acetamide
CID 46374503
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
5-bromo-4-fluoro-2-nitro-N-prop-2-enylaniline
CID 116737100
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione?
The IUPAC name of 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione (CID 24761538) is 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione is C=CCNc1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione?
The InChIKey is AUIRZDYRNKRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-8-15-11-7-6-10(9-12(11)17(20)21)16-13(18)4-3-5-14(16)19/h2,6-7,9,15H,1,3-5,8H2.
What are the key properties of 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione?
1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione has a molecular weight of 289.29 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-(prop-2-enylamino)phenyl]piperidine-2,6-dione is sourced from PubChem (CID 24761538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).