1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C18H22ClN3O3 — CID 100955363

IUPAC1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C2
InChIInChI=1S/C18H22ClN3O3/c1-2-18(23)21-14-6-7-15(21)12-20(11-14)9-3-4-13-5-8-16(19)17(10-13)22(24)25/h3-5,8,10,14-15H,2,6-7,9,11-12H2,1H3/b4-3+
InChIKeyZBJXDCVUOPGYRW-ONEGZZNKSA-N
MW363.85 g/mol
LogP3.35
Rot. Bonds5

About 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 100955363) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID100955363
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C2
InChIInChI=1S/C18H22ClN3O3/c1-2-18(23)21-14-6-7-15(21)12-20(11-14)9-3-4-13-5-8-16(19)17(10-13)22(24)25/h3-5,8,10,14-15H,2,6-7,9,11-12H2,1H3/b4-3+
InChIKeyZBJXDCVUOPGYRW-ONEGZZNKSA-N
XLogP3.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,5R)-3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 10738391
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
1-[(1S,5R)-3-[(E)-3-(2-chloro-5-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 10691019
1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
CID 6438280
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6438286
1-chloro-4-dec-1-enyl-2-nitrobenzene
CID 139645315
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 6433184
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 100955363) is 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1CN(C/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C2.
What is the InChIKey of 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is ZBJXDCVUOPGYRW-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-18(23)21-14-6-7-15(21)12-20(11-14)9-3-4-13-5-8-16(19)17(10-13)22(24)25/h3-5,8,10,14-15H,2,6-7,9,11-12H2,1H3/b4-3+.
What are the key properties of 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 363.85 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 100955363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).