4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide

C14H13N3O4 — CID 16942441

IUPAC4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide
SMILESO=C(Nc1onc2c1CCCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c18-13(9-5-7-10(8-6-9)17(19)20)15-14-11-3-1-2-4-12(11)16-21-14/h5-8H,1-4H2,(H,15,18)
InChIKeyKCZVEKINJLZKDH-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.71
Rot. Bonds3

About 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide

4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide (PubChem CID 16942441) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide
PubChem CID16942441
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide
SMILESO=C(Nc1onc2c1CCCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c18-13(9-5-7-10(8-6-9)17(19)20)15-14-11-3-1-2-4-12(11)16-21-14/h5-8H,1-4H2,(H,15,18)
InChIKeyKCZVEKINJLZKDH-UHFFFAOYSA-N
XLogP2.71
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
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

N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
CID 102468027
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-(7-methoxy-1,2,3,4-tetrahydroacridin-9-yl)-4-nitrobenzamide
CID 3592552
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
5-[(4-nitrobenzoyl)amino]-3-phenyl-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134145685
2-[(4-nitrobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860334
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
3-(4-fluorophenyl)-5-[(4-nitrobenzoyl)amino]-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134154346
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide?
The IUPAC name of 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide (CID 16942441) is 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide?
The canonical SMILES for 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide is O=C(Nc1onc2c1CCCC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide?
The InChIKey is KCZVEKINJLZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-13(9-5-7-10(8-6-9)17(19)20)15-14-11-3-1-2-4-12(11)16-21-14/h5-8H,1-4H2,(H,15,18).
What are the key properties of 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide?
4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide has a molecular weight of 287.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)benzamide is sourced from PubChem (CID 16942441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).