(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid

C22H19N3O5 — CID 66960270

IUPAC(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid
SMILESN#CC/C(=C\c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C22H19N3O5/c23-10-9-19(22(27)28)13-18-8-7-17(14-20(18)25(29)30)15-3-5-16(6-4-15)21(26)24-11-1-2-12-24/h3-8,13-14H,1-2,9,11-12H2,(H,27,28)/b19-13+
InChIKeySONMETRBEWTXBU-CPNJWEJPSA-N
MW405.41 g/mol
LogP3.88
Rot. Bonds6

About (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid

(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid (PubChem CID 66960270) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid
PubChem CID66960270
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid
SMILESN#CC/C(=C\c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C22H19N3O5/c23-10-9-19(22(27)28)13-18-8-7-17(14-20(18)25(29)30)15-3-5-16(6-4-15)21(26)24-11-1-2-12-24/h3-8,13-14H,1-2,9,11-12H2,(H,27,28)/b19-13+
InChIKeySONMETRBEWTXBU-CPNJWEJPSA-N
XLogP3.88
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid 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

3-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzaldehyde
CID 141446618
ethyl N-(1-cyanocyclopropyl)-N-[[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]methyl]carbamate
CID 86713401
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 146772852
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
methyl 4-[(Z)-3-cyano-2-methylprop-1-enyl]-3-nitrobenzoate
CID 142430862
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273

Frequently Asked Questions

What is the IUPAC name of (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid (CID 66960270) is (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid is N#CC/C(=C\c1ccc(-c2ccc(C(=O)N3CCCC3)cc2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is SONMETRBEWTXBU-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H19N3O5/c23-10-9-19(22(27)28)13-18-8-7-17(14-20(18)25(29)30)15-3-5-16(6-4-15)21(26)24-11-1-2-12-24/h3-8,13-14H,1-2,9,11-12H2,(H,27,28)/b19-13+.
What are the key properties of (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid?
(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 405.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66960270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).