(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate

C14H12N2O6 — CID 27190537

IUPAC(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6/c1-8-11(4-5-21-8)14(18)22-7-10-3-2-9(13(15)17)6-12(10)16(19)20/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyKFRIAQMECPEYLD-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.95
Rot. Bonds5

About (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate

(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate (PubChem CID 27190537) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
PubChem CID27190537
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6/c1-8-11(4-5-21-8)14(18)22-7-10-3-2-9(13(15)17)6-12(10)16(19)20/h2-6H,7H2,1H3,(H2,15,17)
InChIKeyKFRIAQMECPEYLD-UHFFFAOYSA-N
XLogP1.95
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.95
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

(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
CID 27727548
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 27205466
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
(4-carbamoyl-2-nitrophenyl)methyl 2-amino-5-chlorobenzoate
CID 24526613
(4-carbamoyl-2-nitrophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 37327823
4-ethyl-3-nitrobenzamide
CID 57169483
(4-carbamoyl-2-nitrophenyl)methyl (2E,4E)-hexa-2,4-dienoate
CID 27314123
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
(4-carbamoyl-2-nitrophenyl)methyl 4-(phenoxymethyl)benzoate
CID 24527021
(4-carbamoyl-2-nitrophenyl)methyl 2-phenylquinoline-4-carboxylate
CID 27309743
(4-carbamoyl-2-nitrophenyl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
CID 16797541

Frequently Asked Questions

What is the IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate?
The IUPAC name of (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate (CID 27190537) is (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate.
What is the SMILES notation for (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate?
The canonical SMILES for (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate is Cc1occc1C(=O)OCc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate?
The InChIKey is KFRIAQMECPEYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-8-11(4-5-21-8)14(18)22-7-10-3-2-9(13(15)17)6-12(10)16(19)20/h2-6H,7H2,1H3,(H2,15,17).
What are the key properties of (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate?
(4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoyl-2-nitrophenyl)methyl 2-methylfuran-3-carboxylate is sourced from PubChem (CID 27190537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).