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

C19H24ClN3O3 — CID 10691019

IUPAC1-[(1S,5R)-3-[(E)-3-(2-chloro-5-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2CCC[C@H]1CN(C/C=C/c1cc([N+](=O)[O-])ccc1Cl)C2
InChIInChI=1S/C19H24ClN3O3/c1-2-19(24)22-16-6-3-7-17(22)13-21(12-16)10-4-5-14-11-15(23(25)26)8-9-18(14)20/h4-5,8-9,11,16-17H,2-3,6-7,10,12-13H2,1H3/b5-4+/t16-,17+
InChIKeyDOCFEAZJDQNICB-PSUYNTKASA-N
MW377.87 g/mol
LogP3.74
Rot. Bonds5

About 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

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 (PubChem CID 10691019) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S,5R)-3-[(E)-3-(2-chloro-5-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
PubChem CID10691019
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name1-[(1S,5R)-3-[(E)-3-(2-chloro-5-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
SMILESCCC(=O)N1[C@@H]2CCC[C@H]1CN(C/C=C/c1cc([N+](=O)[O-])ccc1Cl)C2
InChIInChI=1S/C19H24ClN3O3/c1-2-19(24)22-16-6-3-7-17(22)13-21(12-16)10-4-5-14-11-15(23(25)26)8-9-18(14)20/h4-5,8-9,11,16-17H,2-3,6-7,10,12-13H2,1H3/b5-4+/t16-,17+
InChIKeyDOCFEAZJDQNICB-PSUYNTKASA-N
XLogP3.74
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.74
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-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 100955363
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
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
1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 6433184
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(E)-3-(2-chloro-5-nitrophenyl)-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563476
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1[C@@H]2CCC[C@H]1CN(C/C=C/c1cc([N+](=O)[O-])ccc1Cl)C2.
What is the InChIKey of 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?
The InChIKey is DOCFEAZJDQNICB-PSUYNTKASA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-2-19(24)22-16-6-3-7-17(22)13-21(12-16)10-4-5-14-11-15(23(25)26)8-9-18(14)20/h4-5,8-9,11,16-17H,2-3,6-7,10,12-13H2,1H3/b5-4+/t16-,17+.
What are the key properties of 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?
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 has a molecular weight of 377.87 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10691019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).