2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

C20H19N3O4 — CID 3664644

IUPAC2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C20H19N3O4/c21-14-16(20(24)22-11-3-1-2-4-12-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(25)26/h5-10,13H,1-4,11-12H2
InChIKeySUWSMWXHBUSPSS-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.16
Rot. Bonds4

About 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile

2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 3664644) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID3664644
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N1CCCCCC1
InChIInChI=1S/C20H19N3O4/c21-14-16(20(24)22-11-3-1-2-4-12-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(25)26/h5-10,13H,1-4,11-12H2
InChIKeySUWSMWXHBUSPSS-UHFFFAOYSA-N
XLogP4.16
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124807
ethyl 4-[5-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]furan-2-yl]benzoate
CID 27128623
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 3664644) is 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is SUWSMWXHBUSPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c21-14-16(20(24)22-11-3-1-2-4-12-22)13-18-9-10-19(27-18)15-5-7-17(8-6-15)23(25)26/h5-10,13H,1-4,11-12H2.
What are the key properties of 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile?
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 365.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3664644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).