N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide

C15H12BrN3O5 — CID 86830444

IUPACN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCOc2ccc(Br)cc21)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C15H12BrN3O5/c16-8-1-2-13-10(5-8)12(3-4-24-13)18-15(21)11-6-9(19(22)23)7-17-14(11)20/h1-2,5-7,12H,3-4H2,(H,17,20)(H,18,21)
InChIKeyLBLHEOFCXQXFTO-UHFFFAOYSA-N
MW394.18 g/mol
LogP2.30
Rot. Bonds3

About N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide

N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 86830444) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
PubChem CID86830444
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC NameN-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCOc2ccc(Br)cc21)c1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C15H12BrN3O5/c16-8-1-2-13-10(5-8)12(3-4-24-13)18-15(21)11-6-9(19(22)23)7-17-14(11)20/h1-2,5-7,12H,3-4H2,(H,17,20)(H,18,21)
InChIKeyLBLHEOFCXQXFTO-UHFFFAOYSA-N
XLogP2.30
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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(6-bromo-3,4-dihydro-2H-chromen-4-yl)carbamic acid
CID 18448605
N-[(4S)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-chloroacetamide
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N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-nitro-2-pyrrolidin-1-ylbenzamide
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N-[2-(hydroxymethyl)cyclohexyl]-5-nitro-2-oxo-1H-pyridine-3-carboxamide
CID 106364548
2-methyl-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-nitrobenzamide
CID 108734181
5-nitro-2-oxo-1H-pyridine-3-carbohydrazide
CID 43244604
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-(methylamino)-5-nitrobenzamide
CID 94538703
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-(dimethylamino)pyridine-4-carboxamide
CID 60568914
(2S)-N-[(4R)-6-bromo-3,4-dihydro-2H-chromen-4-yl]-2-methylsulfonylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide (CID 86830444) is N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide is O=C(NC1CCOc2ccc(Br)cc21)c1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is LBLHEOFCXQXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c16-8-1-2-13-10(5-8)12(3-4-24-13)18-15(21)11-6-9(19(22)23)7-17-14(11)20/h1-2,5-7,12H,3-4H2,(H,17,20)(H,18,21).
What are the key properties of N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide?
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 394.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-5-nitro-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 86830444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).