bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate

C15H12ClNO3 — CID 21437821

IUPACbicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate
SMILESCOC(=O)N(Cl)c1ccccc1.O=c1c2ccccc12
InChIInChI=1S/C8H8ClNO2.C7H4O/c1-12-8(11)10(9)7-5-3-2-4-6-7;8-7-5-3-1-2-4-6(5)7/h2-6H,1H3;1-4H
InChIKeyDTVLQIQIYRQATQ-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.49
Rot. Bonds1

About bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate

bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate (PubChem CID 21437821) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate
PubChem CID21437821
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate
SMILESCOC(=O)N(Cl)c1ccccc1.O=c1c2ccccc12
InChIInChI=1S/C8H8ClNO2.C7H4O/c1-12-8(11)10(9)7-5-3-2-4-6-7;8-7-5-3-1-2-4-6(5)7/h2-6H,1H3;1-4H
InChIKeyDTVLQIQIYRQATQ-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-hydroxy-1-phenylurea
CID 88781351
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CID 174472012
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methyl N-methoxycarbonyl-N-naphthalen-1-ylcarbamate
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dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
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(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
methyl acetate;1-methyl-1-phenylhydrazine
CID 90706381
1,3-dimethoxy-1,3-diphenylurea
CID 141165239
N'-methyl-2-(9-oxoacridin-10-yl)-N'-phenylacetohydrazide
CID 25332872

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate (CID 21437821) is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate is COC(=O)N(Cl)c1ccccc1.O=c1c2ccccc12.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate?
The InChIKey is DTVLQIQIYRQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2.C7H4O/c1-12-8(11)10(9)7-5-3-2-4-6-7;8-7-5-3-1-2-4-6(5)7/h2-6H,1H3;1-4H.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate?
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate has a molecular weight of 289.72 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;methyl N-chloro-N-phenylcarbamate is sourced from PubChem (CID 21437821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).