2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one

C16H14N2O7 — CID 3653453

IUPAC2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one
SMILESCOc1cc(C2C([N+](=O)[O-])=C(N)Oc3cc(C)oc(=O)c32)ccc1O
InChIInChI=1S/C16H14N2O7/c1-7-5-11-13(16(20)24-7)12(14(18(21)22)15(17)25-11)8-3-4-9(19)10(6-8)23-2/h3-6,12,19H,17H2,1-2H3
InChIKeyPJYWUIURDNWXEQ-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.59
Rot. Bonds3

About 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one

2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one (PubChem CID 3653453) has the molecular formula C16H14N2O7 and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one
PubChem CID3653453
Molecular FormulaC16H14N2O7
Molecular Weight346.30 g/mol
Exact Mass346.08
IUPAC Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one
SMILESCOc1cc(C2C([N+](=O)[O-])=C(N)Oc3cc(C)oc(=O)c32)ccc1O
InChIInChI=1S/C16H14N2O7/c1-7-5-11-13(16(20)24-7)12(14(18(21)22)15(17)25-11)8-3-4-9(19)10(6-8)23-2/h3-6,12,19H,17H2,1-2H3
InChIKeyPJYWUIURDNWXEQ-UHFFFAOYSA-N
XLogP1.59
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 909759
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 906895
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
2-amino-7-methyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]pyran-5-one
CID 3322783
(4R)-2-amino-4-(3,4-dihydroxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 789263
(4S)-2-amino-4-(4,5-dimethoxy-2-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 7431252
(4R)-2-amino-4-(4-chloro-3-nitrophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1041814
(4S)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1089665
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 121484594
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one (CID 3653453) is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one is COc1cc(C2C([N+](=O)[O-])=C(N)Oc3cc(C)oc(=O)c32)ccc1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one?
The InChIKey is PJYWUIURDNWXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7/c1-7-5-11-13(16(20)24-7)12(14(18(21)22)15(17)25-11)8-3-4-9(19)10(6-8)23-2/h3-6,12,19H,17H2,1-2H3.
What are the key properties of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one?
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one has a molecular weight of 346.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 3653453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).