2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide

C17H21ClN4O4 — CID 15176318

IUPAC2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide
SMILESO=C(CCl)NN1C(c2cccc([N+](=O)[O-])c2)=NOC12CCCCCCC2
InChIInChI=1S/C17H21ClN4O4/c18-12-15(23)19-21-16(13-7-6-8-14(11-13)22(24)25)20-26-17(21)9-4-2-1-3-5-10-17/h6-8,11H,1-5,9-10,12H2,(H,19,23)
InChIKeyDIFQIQAENHIVMM-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.30
Rot. Bonds4

About 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide

2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide (PubChem CID 15176318) has the molecular formula C17H21ClN4O4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide
PubChem CID15176318
Molecular FormulaC17H21ClN4O4
Molecular Weight380.83 g/mol
Exact Mass380.13
IUPAC Name2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide
SMILESO=C(CCl)NN1C(c2cccc([N+](=O)[O-])c2)=NOC12CCCCCCC2
InChIInChI=1S/C17H21ClN4O4/c18-12-15(23)19-21-16(13-7-6-8-14(11-13)22(24)25)20-26-17(21)9-4-2-1-3-5-10-17/h6-8,11H,1-5,9-10,12H2,(H,19,23)
InChIKeyDIFQIQAENHIVMM-UHFFFAOYSA-N
XLogP3.30
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[2-(4-methylpiperazin-1-yl)-1-[4-(3-nitrophenyl)phenyl]ethyl]cyclohexan-1-ol
CID 11441641
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
N-[1-(aminomethyl)cyclopentyl]-2-(3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 119568446
5-[1-(2-chloroethyl)cyclopentyl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid;nitric acid
CID 160585410
N-cyclohexyl-2-(3-nitrophenyl)pyrimidine-5-carboxamide
CID 5035480
(5R)-5-ethenyl-3-(3-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 122208756
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
[1-[(3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62524809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide (CID 15176318) is 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide is O=C(CCl)NN1C(c2cccc([N+](=O)[O-])c2)=NOC12CCCCCCC2.
What is the InChIKey of 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide?
The InChIKey is DIFQIQAENHIVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4/c18-12-15(23)19-21-16(13-7-6-8-14(11-13)22(24)25)20-26-17(21)9-4-2-1-3-5-10-17/h6-8,11H,1-5,9-10,12H2,(H,19,23).
What are the key properties of 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide?
2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide has a molecular weight of 380.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-nitrophenyl)-1-oxa-2,4-diazaspiro[4.7]dodec-2-en-4-yl]acetamide is sourced from PubChem (CID 15176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).