(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide

C15H20N2O3 — CID 692302

IUPAC(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCC(C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H20N2O3/c1-11(2)16(12(3)4)15(18)9-8-13-6-5-7-14(10-13)17(19)20/h5-12H,1-4H3/b9-8+
InChIKeyDIVHLQIHPPWRRY-CMDGGOBGSA-N
MW276.34 g/mol
LogP3.25
Rot. Bonds5

About (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide (PubChem CID 692302) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide
PubChem CID692302
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCC(C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C15H20N2O3/c1-11(2)16(12(3)4)15(18)9-8-13-6-5-7-14(10-13)17(19)20/h5-12H,1-4H3/b9-8+
InChIKeyDIVHLQIHPPWRRY-CMDGGOBGSA-N
XLogP3.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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F0146-0001
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3-Methyl-1-[4-(3-nitrobenzyl)piperazin-1-yl]butan-1-one
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(E)-1-(4-benzylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
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(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 2397135
(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 886140
1-(3,3-Dimethyl-6-nitroinden-1-yl)pyridin-2-one
CID 14896390
(2E,4E)-1-(4-cyclopentylpiperazin-1-yl)-5-(2-nitrophenyl)penta-2,4-dien-1-one
CID 23634425
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 122178928
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]azepan-2-one
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4-Hexyl-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 121493778

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide (CID 692302) is (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide is CC(C)N(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide?
The InChIKey is DIVHLQIHPPWRRY-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)16(12(3)4)15(18)9-8-13-6-5-7-14(10-13)17(19)20/h5-12H,1-4H3/b9-8+.
What are the key properties of (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide has a molecular weight of 276.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide is sourced from PubChem (CID 692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).