(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

C14H13N3O3 — CID 106385535

IUPAC(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cc[nH]c1
InChIInChI=1S/C14H13N3O3/c18-14(16-10-12-7-8-15-9-12)6-3-11-1-4-13(5-2-11)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-3+
InChIKeyWRYPFPCTWZNIOY-ZZXKWVIFSA-N
MW271.28 g/mol
LogP2.25
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (PubChem CID 106385535) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
PubChem CID106385535
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cc[nH]c1
InChIInChI=1S/C14H13N3O3/c18-14(16-10-12-7-8-15-9-12)6-3-11-1-4-13(5-2-11)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-3+
InChIKeyWRYPFPCTWZNIOY-ZZXKWVIFSA-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'}

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Related Compounds

(E)-3-(4-aminophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 114181941
(E)-3-(4-methylphenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385593
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049
(E)-3-(2-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385811
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408092
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide (CID 106385535) is (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1cc[nH]c1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
The InChIKey is WRYPFPCTWZNIOY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H13N3O3/c18-14(16-10-12-7-8-15-9-12)6-3-11-1-4-13(5-2-11)17(19)20/h1-9,15H,10H2,(H,16,18)/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide?
(E)-3-(4-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-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 106385535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).