(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

C20H16N2O6 — CID 9318976

IUPAC(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1NC(=O)c1ccco1
InChIInChI=1S/C20H16N2O6/c1-13-8-9-14(11-16(13)21-19(23)18-7-4-10-27-18)20(24)28-12-15-5-2-3-6-17(15)22(25)26/h2-11H,12H2,1H3,(H,21,23)
InChIKeyRRKUWCIXQGGFTI-UHFFFAOYSA-N
MW380.36 g/mol
LogP4.11
Rot. Bonds6

About (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate

(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (PubChem CID 9318976) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
PubChem CID9318976
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1NC(=O)c1ccco1
InChIInChI=1S/C20H16N2O6/c1-13-8-9-14(11-16(13)21-19(23)18-7-4-10-27-18)20(24)28-12-15-5-2-3-6-17(15)22(25)26/h2-11H,12H2,1H3,(H,21,23)
InChIKeyRRKUWCIXQGGFTI-UHFFFAOYSA-N
XLogP4.11
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.11
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'}

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Related Compounds

(3-methoxycarbonylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319547
(2-amino-2-oxoethyl) 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605474
(2-chloro-4-fluorophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534278
(4-tert-butylphenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7846624
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 7440307
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534296
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23769984
[2-(4-methylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23937853
[2-(4-ethylphenyl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448546
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605504
[(Z)-3-phenylprop-2-enyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 97423646

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The IUPAC name of (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate (CID 9318976) is (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The canonical SMILES for (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is Cc1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1NC(=O)c1ccco1.
What is the InChIKey of (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
The InChIKey is RRKUWCIXQGGFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-13-8-9-14(11-16(13)21-19(23)18-7-4-10-27-18)20(24)28-12-15-5-2-3-6-17(15)22(25)26/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate?
(2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate has a molecular weight of 380.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate is sourced from PubChem (CID 9318976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).