(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

C16H15N3O3 — CID 84553779

IUPAC(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H15N3O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,17H2,1H3,(H,18,20)/b9-5+
InChIKeyPIHSHIGQTNXJHM-WEVVVXLNSA-N
MW297.31 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 84553779) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID84553779
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H15N3O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,17H2,1H3,(H,18,20)/b9-5+
InChIKeyPIHSHIGQTNXJHM-WEVVVXLNSA-N
XLogP3.14
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(E)-3-(4-aminophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 84552120
(E)-N-(2-methyl-5-nitrophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26576813
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
N-(2-methyl-5-nitrophenyl)-3-pyridin-2-ylprop-2-enamide
CID 67494338
(E)-N-(5-chloro-2-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 884286
(E)-3-(4-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 17342492

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 84553779) is (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is PIHSHIGQTNXJHM-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-2-8-14(19(21)22)10-15(11)18-16(20)9-5-12-3-6-13(17)7-4-12/h2-10H,17H2,1H3,(H,18,20)/b9-5+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide has a molecular weight of 297.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 84553779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).