4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C20H17NO5 — CID 55867836

IUPAC4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCc1c(OCc2cc(=O)oc3cc4c(cc23)CCC4)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17NO5/c1-12-17(21(23)24)6-3-7-18(12)25-11-15-10-20(22)26-19-9-14-5-2-4-13(14)8-16(15)19/h3,6-10H,2,4-5,11H2,1H3
InChIKeyOAJFJKLCUBZPII-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.08
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 55867836) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID55867836
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCc1c(OCc2cc(=O)oc3cc4c(cc23)CCC4)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H17NO5/c1-12-17(21(23)24)6-3-7-18(12)25-11-15-10-20(22)26-19-9-14-5-2-4-13(14)8-16(15)19/h3,6-10H,2,4-5,11H2,1H3
InChIKeyOAJFJKLCUBZPII-UHFFFAOYSA-N
XLogP4.08
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(2-bromophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 16518094
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
4-[(2,5-dichlorophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7185179
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methoxy]-N-phenylbenzamide
CID 16521546
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-(4-nitrophenoxy)acetate
CID 16512081
4-[[3-(tetrazol-1-yl)phenoxy]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7768759
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2,6-dichlorobenzoate
CID 2629700
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855713
7-methyl-4-[(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)methyl]chromen-2-one
CID 4532337
4-[(5-fluoro-2-nitrophenoxy)methyl]-7-hydroxychromen-2-one
CID 8520562

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 55867836) is 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is Cc1c(OCc2cc(=O)oc3cc4c(cc23)CCC4)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is OAJFJKLCUBZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-17(21(23)24)6-3-7-18(12)25-11-15-10-20(22)26-19-9-14-5-2-4-13(14)8-16(15)19/h3,6-10H,2,4-5,11H2,1H3.
What are the key properties of 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 351.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenoxy)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 55867836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).