ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate

C16H17N3O6 — CID 143408545

IUPACethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCC.COC(=O)c1cc(C(=O)Nc2ncccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O6.C2H6/c1-23-14(20)9-5-8(6-10(7-9)17(21)22)13(19)16-12-11(18)3-2-4-15-12;1-2/h2-7,18H,1H3,(H,15,16,19);1-2H3
InChIKeyQXVZEBWOYJEYFW-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.76
Rot. Bonds4

About ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate

ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate (PubChem CID 143408545) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
PubChem CID143408545
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Nameethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
SMILESCC.COC(=O)c1cc(C(=O)Nc2ncccc2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H11N3O6.C2H6/c1-23-14(20)9-5-8(6-10(7-9)17(21)22)13(19)16-12-11(18)3-2-4-15-12;1-2/h2-7,18H,1H3,(H,15,16,19);1-2H3
InChIKeyQXVZEBWOYJEYFW-UHFFFAOYSA-N
XLogP2.76
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
CID 30887094
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
CID 30183319
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
CID 38537742
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
N-(3-hydroxy-5-nitro-2-pyridinyl)-3,5-dinitrobenzamide
CID 110496009
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate (CID 143408545) is ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate is CC.COC(=O)c1cc(C(=O)Nc2ncccc2O)cc([N+](=O)[O-])c1.
What is the InChIKey of ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is QXVZEBWOYJEYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6.C2H6/c1-23-14(20)9-5-8(6-10(7-9)17(21)22)13(19)16-12-11(18)3-2-4-15-12;1-2/h2-7,18H,1H3,(H,15,16,19);1-2H3.
What are the key properties of ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate?
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 347.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 143408545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).