N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide

C20H16N2O6 — CID 134910821

IUPACN-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(=O)c3cc4c(cc3o2)CCCO4)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O6/c1-11(23)21-15-5-4-13(7-16(15)22(25)26)19-10-17(24)14-9-18-12(3-2-6-27-18)8-20(14)28-19/h4-5,7-10H,2-3,6H2,1H3,(H,21,23)
InChIKeyOIDDORAQTLZMIU-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.65
Rot. Bonds3

About N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide

N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide (PubChem CID 134910821) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide
PubChem CID134910821
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC NameN-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(=O)c3cc4c(cc3o2)CCCO4)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O6/c1-11(23)21-15-5-4-13(7-16(15)22(25)26)19-10-17(24)14-9-18-12(3-2-6-27-18)8-20(14)28-19/h4-5,7-10H,2-3,6H2,1H3,(H,21,23)
InChIKeyOIDDORAQTLZMIU-UHFFFAOYSA-N
XLogP3.65
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.65
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

2-ethyl-8,9-dihydro-7H-pyrano[2,3-g]chromen-4-one
CID 134987054
N-(7-methoxy-4-oxo-2-phenylchromen-6-yl)acetamide
CID 121366062
N-[4-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-2-nitrophenyl]acetamide
CID 141498158
N-(2-nitro-4-thiophen-2-ylphenyl)acetamide
CID 110477271
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922
N-[4-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-2-nitrophenyl]acetamide
CID 536150
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
N-(5-bromo-4-oxo-2-phenylchromen-6-yl)acetamide
CID 121366089
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide
CID 108803167
(2-nitrophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
CID 82251883

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide?
The IUPAC name of N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide (CID 134910821) is N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(=O)c3cc4c(cc3o2)CCCO4)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide?
The InChIKey is OIDDORAQTLZMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-11(23)21-15-5-4-13(7-16(15)22(25)26)19-10-17(24)14-9-18-12(3-2-6-27-18)8-20(14)28-19/h4-5,7-10H,2-3,6H2,1H3,(H,21,23).
What are the key properties of N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide?
N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide has a molecular weight of 380.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(4-oxo-8,9-dihydro-7H-pyrano[2,3-g]chromen-2-yl)phenyl]acetamide is sourced from PubChem (CID 134910821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).