4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide

C16H15ClN2O4 — CID 4712900

IUPAC4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide
SMILESCc1coc2c1C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C16H15ClN2O4/c1-9-8-23-14-4-2-3-12(15(9)14)18-16(20)10-5-6-11(17)13(7-10)19(21)22/h5-8,12H,2-4H2,1H3,(H,18,20)
InChIKeyMELQWEANOFXDBQ-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.96
Rot. Bonds3

About 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide

4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide (PubChem CID 4712900) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide
PubChem CID4712900
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide
SMILESCc1coc2c1C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C16H15ClN2O4/c1-9-8-23-14-4-2-3-12(15(9)14)18-16(20)10-5-6-11(17)13(7-10)19(21)22/h5-8,12H,2-4H2,1H3,(H,18,20)
InChIKeyMELQWEANOFXDBQ-UHFFFAOYSA-N
XLogP3.96
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

4-chloro-3-nitro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 3491144
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
CID 8927013
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-4-methyl-3-nitrobenzamide
CID 52740733
4-chloro-N'-(cyclohexanecarbonyl)-3-nitrobenzohydrazide
CID 3383684
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide (CID 4712900) is 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide is Cc1coc2c1C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2.
What is the InChIKey of 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide?
The InChIKey is MELQWEANOFXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-9-8-23-14-4-2-3-12(15(9)14)18-16(20)10-5-6-11(17)13(7-10)19(21)22/h5-8,12H,2-4H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide?
4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide has a molecular weight of 334.76 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 4712900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).