N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide

C17H18N2O4 — CID 4861057

IUPACN-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide
SMILESCC1(C)Cc2occc2C(NC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H18N2O4/c1-17(2)9-14(13-6-7-23-15(13)10-17)18-16(20)11-4-3-5-12(8-11)19(21)22/h3-8,14H,9-10H2,1-2H3,(H,18,20)
InChIKeyPEWCRJNSJQBWGH-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.63
Rot. Bonds3

About N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide

N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide (PubChem CID 4861057) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide
PubChem CID4861057
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide
SMILESCC1(C)Cc2occc2C(NC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H18N2O4/c1-17(2)9-14(13-6-7-23-15(13)10-17)18-16(20)11-4-3-5-12(8-11)19(21)22/h3-8,14H,9-10H2,1-2H3,(H,18,20)
InChIKeyPEWCRJNSJQBWGH-UHFFFAOYSA-N
XLogP3.63
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.63
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

3-nitro-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]benzamide
CID 95976044
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 2802653
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923832
N-(1-methyl-2-oxoazepan-3-yl)-3-nitrobenzamide
CID 53384979
2-bromo-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)furan-3-carboxamide
CID 106853310
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[(1S,3R)-2,2-dimethyl-3-propan-2-yloxycyclobutyl]-3-nitrobenzamide
CID 97309175
N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 3127339
(2S)-1-[(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)amino]propan-2-ol
CID 103906554

Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide?
The IUPAC name of N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide (CID 4861057) is N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide is CC1(C)Cc2occc2C(NC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide?
The InChIKey is PEWCRJNSJQBWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2)9-14(13-6-7-23-15(13)10-17)18-16(20)11-4-3-5-12(8-11)19(21)22/h3-8,14H,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide?
N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 4861057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).