4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one

C14H15N3O4 — CID 76976789

IUPAC4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CCCN1
InChIInChI=1S/C14H15N3O4/c18-13-10-16(9-1-8-15-13)14(19)7-4-11-2-5-12(6-3-11)17(20)21/h2-7H,1,8-10H2,(H,15,18)
InChIKeyJJWBNGWPBSLQFH-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.96
Rot. Bonds3

About 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one

4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one (PubChem CID 76976789) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
PubChem CID76976789
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CCCN1
InChIInChI=1S/C14H15N3O4/c18-13-10-16(9-1-8-15-13)14(19)7-4-11-2-5-12(6-3-11)17(20)21/h2-7H,1,8-10H2,(H,15,18)
InChIKeyJJWBNGWPBSLQFH-UHFFFAOYSA-N
XLogP0.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976791
4-[3-(3-fluorophenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 76976459
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 108727115

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one (CID 76976789) is 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)CCCN1.
What is the InChIKey of 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
The InChIKey is JJWBNGWPBSLQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-13-10-16(9-1-8-15-13)14(19)7-4-11-2-5-12(6-3-11)17(20)21/h2-7H,1,8-10H2,(H,15,18).
What are the key properties of 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one?
4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one has a molecular weight of 289.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 76976789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).