[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate

C15H20N2O4 — CID 6251625

IUPAC[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate
SMILESCC(=O)OCCC/C(=C/c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12(18)21-10-4-5-15(17(19)20)11-13-6-8-14(9-7-13)16(2)3/h6-9,11H,4-5,10H2,1-3H3/b15-11-
InChIKeyZVWZKEKGFJNCNL-PTNGSMBKSA-N
MW292.34 g/mol
LogP2.71
Rot. Bonds7

About [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate

[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate (PubChem CID 6251625) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate.

Molecular Properties

Compound Name[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate
PubChem CID6251625
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate
SMILESCC(=O)OCCC/C(=C/c1ccc(N(C)C)cc1)[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12(18)21-10-4-5-15(17(19)20)11-13-6-8-14(9-7-13)16(2)3/h6-9,11H,4-5,10H2,1-3H3/b15-11-
InChIKeyZVWZKEKGFJNCNL-PTNGSMBKSA-N
XLogP2.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4-bromophenyl)-2-nitroprop-2-enyl] acetate
CID 121220146
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507
1-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
[(Z)-4-chloro-5-(4-methoxyphenyl)pent-4-enyl] acetate
CID 138974364
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
CID 143363746

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate?
The IUPAC name of [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate (CID 6251625) is [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate.
What is the SMILES notation for [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate?
The canonical SMILES for [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate is CC(=O)OCCC/C(=C/c1ccc(N(C)C)cc1)[N+](=O)[O-].
What is the InChIKey of [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate?
The InChIKey is ZVWZKEKGFJNCNL-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12(18)21-10-4-5-15(17(19)20)11-13-6-8-14(9-7-13)16(2)3/h6-9,11H,4-5,10H2,1-3H3/b15-11-.
What are the key properties of [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate?
[(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate has a molecular weight of 292.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[4-(dimethylamino)phenyl]-4-nitropent-4-enyl] acetate is sourced from PubChem (CID 6251625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).