(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

C18H18ClNO3 — CID 124808748

IUPAC(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESC=CCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4cc(Cl)ccc4O3)[C@H]21
InChIInChI=1S/C18H18ClNO3/c1-2-7-20-17(22)15-11-5-6-18(16(11)15)9-13(21)12-8-10(19)3-4-14(12)23-18/h2-4,8,11,15-16H,1,5-7,9H2,(H,20,22)/t11-,15+,16+,18-/m0/s1
InChIKeyVBHRUMJEJJKFRF-PLDPNSPWSA-N
MW331.80 g/mol
LogP3.00
Rot. Bonds3

About (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 124808748) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID124808748
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESC=CCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4cc(Cl)ccc4O3)[C@H]21
InChIInChI=1S/C18H18ClNO3/c1-2-7-20-17(22)15-11-5-6-18(16(11)15)9-13(21)12-8-10(19)3-4-14(12)23-18/h2-4,8,11,15-16H,1,5-7,9H2,(H,20,22)/t11-,15+,16+,18-/m0/s1
InChIKeyVBHRUMJEJJKFRF-PLDPNSPWSA-N
XLogP3.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (CID 124808748) is (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is C=CCNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4cc(Cl)ccc4O3)[C@H]21.
What is the InChIKey of (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is VBHRUMJEJJKFRF-PLDPNSPWSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-2-7-20-17(22)15-11-5-6-18(16(11)15)9-13(21)12-8-10(19)3-4-14(12)23-18/h2-4,8,11,15-16H,1,5-7,9H2,(H,20,22)/t11-,15+,16+,18-/m0/s1.
What are the key properties of (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 331.80 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'R,6'R)-6-chloro-4-oxo-N-prop-2-enylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 124808748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).