3-(furan-2-yl)-4-methyl-5-nitrobenzamide

C12H10N2O4 — CID 168526052

IUPAC3-(furan-2-yl)-4-methyl-5-nitrobenzamide
SMILESCc1c(-c2ccco2)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-7-9(11-3-2-4-18-11)5-8(12(13)15)6-10(7)14(16)17/h2-6H,1H3,(H2,13,15)
InChIKeyAMNKLNPOQKYPFU-UHFFFAOYSA-N
MW246.22 g/mol
LogP2.26
Rot. Bonds3

About 3-(furan-2-yl)-4-methyl-5-nitrobenzamide

3-(furan-2-yl)-4-methyl-5-nitrobenzamide (PubChem CID 168526052) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-(furan-2-yl)-4-methyl-5-nitrobenzamide
PubChem CID168526052
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(furan-2-yl)-4-methyl-5-nitrobenzamide
SMILESCc1c(-c2ccco2)cc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O4/c1-7-9(11-3-2-4-18-11)5-8(12(13)15)6-10(7)14(16)17/h2-6H,1H3,(H2,13,15)
InChIKeyAMNKLNPOQKYPFU-UHFFFAOYSA-N
XLogP2.26
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 52.26
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-(furan-2-yl)-3-nitrophenol
CID 168528827
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760
N-cyclopropyl-3-(furan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 168524836
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509
2-(4-bromo-2-methyl-5-nitrophenyl)furan
CID 168525004
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-methyl-3-[(4-methylphenyl)sulfonylamino]-5-nitrobenzamide
CID 169371146
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
2,5-dimethyl-3-nitrobenzamide
CID 119008464
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
2-(4-butyl-2-nitrophenyl)furan
CID 168524592
ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-methyl-5-nitrobenzamide?
The IUPAC name of 3-(furan-2-yl)-4-methyl-5-nitrobenzamide (CID 168526052) is 3-(furan-2-yl)-4-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-(furan-2-yl)-4-methyl-5-nitrobenzamide?
The canonical SMILES for 3-(furan-2-yl)-4-methyl-5-nitrobenzamide is Cc1c(-c2ccco2)cc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(furan-2-yl)-4-methyl-5-nitrobenzamide?
The InChIKey is AMNKLNPOQKYPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-9(11-3-2-4-18-11)5-8(12(13)15)6-10(7)14(16)17/h2-6H,1H3,(H2,13,15).
What are the key properties of 3-(furan-2-yl)-4-methyl-5-nitrobenzamide?
3-(furan-2-yl)-4-methyl-5-nitrobenzamide has a molecular weight of 246.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 168526052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).