2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid

C21H19N3O4 — CID 121438934

IUPAC2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIInChI=1S/C21H19N3O4/c1-21(2,23-20(25)26)16-10-8-15(9-11-16)19-18(14-6-4-3-5-7-14)12-17(13-22-19)24(27)28/h3-13,23H,1-2H3,(H,25,26)
InChIKeyXUYAYHYYRSKKIB-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.83
Rot. Bonds5

About 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid

2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid (PubChem CID 121438934) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
PubChem CID121438934
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1
InChIInChI=1S/C21H19N3O4/c1-21(2,23-20(25)26)16-10-8-15(9-11-16)19-18(14-6-4-3-5-7-14)12-17(13-22-19)24(27)28/h3-13,23H,1-2H3,(H,25,26)
InChIKeyXUYAYHYYRSKKIB-UHFFFAOYSA-N
XLogP4.83
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

phenyl(2-pyridinyl)methanone O-(anilinocarbonyl)oxime
CID 5335232
3-Nitropyridine, 2-(4-methylphenyl)-
CID 11241348
Ethyl-(5-nitro-2-phenylpyridin-3-yl)carbamate
CID 129873801
3-Amino-5-nitro-2-phenylpyridine
CID 129873938
Methyl-(2-methyl-5-nitro-4,6-diphenylpyridin-3-yl)carbamate
CID 129873995
[4-[[[6-(2-Fluorophenyl)-3-pyridinyl]amino]methyl]cyclohexyl]methylcarbamic acid
CID 70985600
2-(4-(3-Fluoropropyl)phenyl)-5-methyl-3-nitropyridine
CID 71059729
5-(6-Fluoro-3-pyridinyl)-2-(4-methylphenyl)-3-nitropyridine
CID 71079315
[1-(4-pyridin-4-ylphenyl)ethylideneamino] N-(4-fluorophenyl)carbamate
CID 75033556
[2-(4-pyridin-4-ylphenyl)ethylideneamino] N-(4-fluorophenyl)carbamate
CID 87649831
[2-(4-pyridin-2-ylphenyl)ethylideneamino] N-(4-fluorophenyl)carbamate
CID 87651192
[6-[4-(Trifluoromethyl)phenyl]pyridin-3-yl]carbamic acid
CID 90984444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid (CID 121438934) is 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)c1ccc(-c2ncc([N+](=O)[O-])cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid?
The InChIKey is XUYAYHYYRSKKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-21(2,23-20(25)26)16-10-8-15(9-11-16)19-18(14-6-4-3-5-7-14)12-17(13-22-19)24(27)28/h3-13,23H,1-2H3,(H,25,26).
What are the key properties of 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid?
2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid has a molecular weight of 377.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 121438934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).