(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C13H15N3O3 — CID 170876700

IUPAC(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-13(17)6-4-10-3-5-11(12(9-10)16(18)19)15-7-1-2-8-15/h3-6,9H,1-2,7-8H2,(H2,14,17)/b6-4+
InChIKeyKWOZZILTBMMDKH-GQCTYLIASA-N
MW261.28 g/mol
LogP1.69
Rot. Bonds4

About (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 170876700) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID170876700
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-13(17)6-4-10-3-5-11(12(9-10)16(18)19)15-7-1-2-8-15/h3-6,9H,1-2,7-8H2,(H2,14,17)/b6-4+
InChIKeyKWOZZILTBMMDKH-GQCTYLIASA-N
XLogP1.69
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 165346678
(Z)-3-(3-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877762
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-(4-acetamido-3-nitrophenyl)prop-2-enamide
CID 169482609
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088
[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 170876700) is (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is NC(=O)/C=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is KWOZZILTBMMDKH-GQCTYLIASA-N. The full InChI is InChI=1S/C13H15N3O3/c14-13(17)6-4-10-3-5-11(12(9-10)16(18)19)15-7-1-2-8-15/h3-6,9H,1-2,7-8H2,(H2,14,17)/b6-4+.
What are the key properties of (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 261.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 170876700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).