(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

C14H18N2O3 — CID 2397135

IUPAC(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-4-14(2,3)15-13(17)10-9-11-7-5-6-8-12(11)16(18)19/h5-10H,4H2,1-3H3,(H,15,17)/b10-9+
InChIKeyBJKNOUMFVKVQEI-MDZDMXLPSA-N
MW262.31 g/mol
LogP2.91
Rot. Bonds5

About (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 2397135) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID2397135
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-4-14(2,3)15-13(17)10-9-11-7-5-6-8-12(11)16(18)19/h5-10H,4H2,1-3H3,(H,15,17)/b10-9+
InChIKeyBJKNOUMFVKVQEI-MDZDMXLPSA-N
XLogP2.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': '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

CID 11658527
CID 11658527
CID 75936
CID 75936
CID 454351
CID 454351
CID 692302
CID 692302
CID 73133
CID 73133
CID 899932
CID 899932
CID 243776
CID 243776
CID 710774
CID 710774
CID 591441
CID 591441
CID 674235
CID 674235
CID 690172
CID 690172
CID 692324
CID 692324

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 2397135) is (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is CCC(C)(C)NC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is BJKNOUMFVKVQEI-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-14(2,3)15-13(17)10-9-11-7-5-6-8-12(11)16(18)19/h5-10H,4H2,1-3H3,(H,15,17)/b10-9+.
What are the key properties of (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).