N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide

C17H17N3O7 — CID 42664603

IUPACN-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H17N3O7/c21-17(12-7-13(19(22)23)9-14(8-12)20(24)25)18(10-15-3-1-5-26-15)11-16-4-2-6-27-16/h1,3,5,7-9,16H,2,4,6,10-11H2
InChIKeyBXEFEZDWEXKOOD-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.92
Rot. Bonds7

About N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide

N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42664603) has the molecular formula C17H17N3O7 and a molecular weight of 375.34 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42664603
Molecular FormulaC17H17N3O7
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC NameN-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccco1)CC1CCCO1
InChIInChI=1S/C17H17N3O7/c21-17(12-7-13(19(22)23)9-14(8-12)20(24)25)18(10-15-3-1-5-26-15)11-16-4-2-6-27-16/h1,3,5,7-9,16H,2,4,6,10-11H2
InChIKeyBXEFEZDWEXKOOD-UHFFFAOYSA-N
XLogP2.92
TPSA128.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 93110023
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 93110167
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 772640
2,4-dichloro-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 3361350
3-acetamido-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 86840469
1-(furan-2-ylmethyl)-3-(4-methyl-3-nitrophenyl)-1-(oxolan-2-ylmethyl)urea
CID 60577323
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]cyclohexanecarboxamide
CID 772636
2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4202373
(1R,5S)-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97236897
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)morpholine-4-carboxamide
CID 665462
N-(furan-2-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 97236890

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide (CID 42664603) is N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1ccco1)CC1CCCO1.
What is the InChIKey of N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is BXEFEZDWEXKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7/c21-17(12-7-13(19(22)23)9-14(8-12)20(24)25)18(10-15-3-1-5-26-15)11-16-4-2-6-27-16/h1,3,5,7-9,16H,2,4,6,10-11H2.
What are the key properties of N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide?
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 375.34 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42664603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).