[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate

C20H21NO6 — CID 7172690

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1cc3cc([N+](=O)[O-])ccc3oc1=O)C2
InChIInChI=1S/C20H21NO6/c1-19(2)12-6-7-20(19,3)16(10-12)27-18(23)14-9-11-8-13(21(24)25)4-5-15(11)26-17(14)22/h4-5,8-9,12,16H,6-7,10H2,1-3H3/t12-,16+,20+/m0/s1
InChIKeyINKHNBFWANDRDJ-BXJCWQANSA-N
MW371.39 g/mol
LogP4.07
Rot. Bonds3

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate (PubChem CID 7172690) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
PubChem CID7172690
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1cc3cc([N+](=O)[O-])ccc3oc1=O)C2
InChIInChI=1S/C20H21NO6/c1-19(2)12-6-7-20(19,3)16(10-12)27-18(23)14-9-11-8-13(21(24)25)4-5-15(11)26-17(14)22/h4-5,8-9,12,16H,6-7,10H2,1-3H3/t12-,16+,20+/m0/s1
InChIKeyINKHNBFWANDRDJ-BXJCWQANSA-N
XLogP4.07
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate
CID 6592340
[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 6594460
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,5-dinitrobenzoate
CID 22215287
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
CID 892411
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate (CID 7172690) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)c1cc3cc([N+](=O)[O-])ccc3oc1=O)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate?
The InChIKey is INKHNBFWANDRDJ-BXJCWQANSA-N. The full InChI is InChI=1S/C20H21NO6/c1-19(2)12-6-7-20(19,3)16(10-12)27-18(23)14-9-11-8-13(21(24)25)4-5-15(11)26-17(14)22/h4-5,8-9,12,16H,6-7,10H2,1-3H3/t12-,16+,20+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 7172690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).