(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

C14H13N3O3 — CID 106385811

IUPAC(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1cc[nH]c1
InChIInChI=1S/C14H13N3O3/c18-14(16-10-11-7-8-15-9-11)6-5-12-3-1-2-4-13(12)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-5+
InChIKeyYWNAESWSTSAHEG-AATRIKPKSA-N
MW271.28 g/mol
LogP2.25
Rot. Bonds5

About (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (PubChem CID 106385811) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
PubChem CID106385811
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1cc[nH]c1
InChIInChI=1S/C14H13N3O3/c18-14(16-10-11-7-8-15-9-11)6-5-12-3-1-2-4-13(12)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-5+
InChIKeyYWNAESWSTSAHEG-AATRIKPKSA-N
XLogP2.25
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
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'}

Analyze (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-N-[(2-methylphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9104688
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 31174918
(E)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 60736022
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[(2,5-difluorophenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72687855
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(Z)-3-(2-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 2186661

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (CID 106385811) is (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCc1cc[nH]c1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The InChIKey is YWNAESWSTSAHEG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14(16-10-11-7-8-15-9-11)6-5-12-3-1-2-4-13(12)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-5+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide has a molecular weight of 271.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 106385811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).