N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide

C20H13N3O6 — CID 17296222

IUPACN-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C20H13N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1-10H,11H2,(H,21,24)
InChIKeyXBJOSBJXLQCMKX-UHFFFAOYSA-N
MW391.34 g/mol
LogP2.92
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide

N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 17296222) has the molecular formula C20H13N3O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID17296222
Molecular FormulaC20H13N3O6
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC NameN-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NCc1ccco1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C20H13N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1-10H,11H2,(H,21,24)
InChIKeyXBJOSBJXLQCMKX-UHFFFAOYSA-N
XLogP2.92
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 19400423
4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398057
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861
2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
CID 1034979
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 4596269
3,5-dichloro-N-(furan-2-ylmethyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 1313709
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide (CID 17296222) is N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide is O=C(NCc1ccco1)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is XBJOSBJXLQCMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6/c24-18(21-11-15-5-2-8-29-15)12-3-1-4-13(9-12)22-19(25)16-7-6-14(23(27)28)10-17(16)20(22)26/h1-10H,11H2,(H,21,24).
What are the key properties of N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 391.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 17296222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).