3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H16N2O7 — CID 23907734

IUPAC3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H16N2O7/c1-11-17(28-18-8-6-12(21(24)25)10-16(18)22(26)27)9-7-14-13-4-2-3-5-15(13)20(23)29-19(11)14/h6-10H,2-5H2,1H3
InChIKeyMONPGKOVIBIBLW-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.59
Rot. Bonds4

About 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 23907734) has the molecular formula C20H16N2O7 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID23907734
Molecular FormulaC20H16N2O7
Molecular Weight396.36 g/mol
Exact Mass396.10
IUPAC Name3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C20H16N2O7/c1-11-17(28-18-8-6-12(21(24)25)10-16(18)22(26)27)9-7-14-13-4-2-3-5-15(13)20(23)29-19(11)14/h6-10H,2-5H2,1H3
InChIKeyMONPGKOVIBIBLW-UHFFFAOYSA-N
XLogP4.59
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
CID 1324253
4-methyl-3-propan-2-yloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2274082
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
(2S)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 2055071
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
6-methyl-7-(2-oxocyclohexyl)oxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2888594
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
CID 705656
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
CID 4073369

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 23907734) is 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is MONPGKOVIBIBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7/c1-11-17(28-18-8-6-12(21(24)25)10-16(18)22(26)27)9-7-14-13-4-2-3-5-15(13)20(23)29-19(11)14/h6-10H,2-5H2,1H3.
What are the key properties of 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 396.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 23907734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).