ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate

C14H12N2O6 — CID 169333360

IUPACethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2ccc(C=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6/c1-2-21-14(18)15-11-5-3-9(7-12(11)16(19)20)13-6-4-10(8-17)22-13/h3-8H,2H2,1H3,(H,15,18)
InChIKeyGJXAAKHTMWTYDC-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.24
Rot. Bonds5

About ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate

ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate (PubChem CID 169333360) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
PubChem CID169333360
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Nameethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2ccc(C=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O6/c1-2-21-14(18)15-11-5-3-9(7-12(11)16(19)20)13-6-4-10(8-17)22-13/h3-8H,2H2,1H3,(H,15,18)
InChIKeyGJXAAKHTMWTYDC-UHFFFAOYSA-N
XLogP3.24
TPSA111.68 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 46498564
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
ethyl (2E,3Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(2,4-dinitrophenyl)hydrazinylidene]butanoate
CID 18805985
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 4680460
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 169333675

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate?
The IUPAC name of ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate (CID 169333360) is ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate is CCOC(=O)Nc1ccc(-c2ccc(C=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate?
The InChIKey is GJXAAKHTMWTYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-2-21-14(18)15-11-5-3-9(7-12(11)16(19)20)13-6-4-10(8-17)22-13/h3-8H,2H2,1H3,(H,15,18).
What are the key properties of ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate?
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate has a molecular weight of 304.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 169333360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).