2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one

C20H20N2O5 — CID 12024771

IUPAC2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
SMILESCc1cc2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1
InChIInChI=1S/C20H20N2O5/c1-12-11-16-18(20(23)26-12)17(13-7-9-15(10-8-13)22(24)25)19(27-16)21-14-5-3-2-4-6-14/h7-11,14,21H,2-6H2,1H3
InChIKeyDMYAGYQFZPTAHJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.01
Rot. Bonds4

About 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one

2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one (PubChem CID 12024771) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one.

Molecular Properties

Compound Name2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
PubChem CID12024771
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one
SMILESCc1cc2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1
InChIInChI=1S/C20H20N2O5/c1-12-11-16-18(20(23)26-12)17(13-7-9-15(10-8-13)22(24)25)19(27-16)21-14-5-3-2-4-6-14/h7-11,14,21H,2-6H2,1H3
InChIKeyDMYAGYQFZPTAHJ-UHFFFAOYSA-N
XLogP5.01
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-cyclohexyl-4-nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 162378965
2-bromo-N-cyclopentyl-4-nitroaniline
CID 2767819
1,3-dimethyl-5-nitro-4-(4-nitrophenyl)pyrano[3,2-d]pyrazol-6-one
CID 15578882
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
N-cyclododecyl-4-nitrobenzamide
CID 19168070
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
2-N-cyclohexyl-4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-nitrophenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 11123445
5-(4-aminophenyl)-N-cyclopentyl-2-methylpyrimidin-4-amine;6-chloro-N-cyclopentyl-2-methyl-5-(4-nitrophenyl)pyrimidin-4-amine
CID 160793666

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The IUPAC name of 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one (CID 12024771) is 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one.
What is the SMILES notation for 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The canonical SMILES for 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one is Cc1cc2oc(NC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)c2c(=O)o1.
What is the InChIKey of 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
The InChIKey is DMYAGYQFZPTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-11-16-18(20(23)26-12)17(13-7-9-15(10-8-13)22(24)25)19(27-16)21-14-5-3-2-4-6-14/h7-11,14,21H,2-6H2,1H3.
What are the key properties of 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one?
2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one has a molecular weight of 368.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-6-methyl-3-(4-nitrophenyl)furo[3,2-c]pyran-4-one is sourced from PubChem (CID 12024771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).