3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide

C14H13ClN2O4 — CID 79832071

IUPAC3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
SMILESCCN(Cc1ccco1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4/c1-2-16(9-10-5-4-8-21-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3-8H,2,9H2,1H3
InChIKeyPVAJPNNZEPENSD-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.50
Rot. Bonds5

About 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide

3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide (PubChem CID 79832071) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
PubChem CID79832071
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
SMILESCCN(Cc1ccco1)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O4/c1-2-16(9-10-5-4-8-21-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3-8H,2,9H2,1H3
InChIKeyPVAJPNNZEPENSD-UHFFFAOYSA-N
XLogP3.50
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

N-ethyl-2-fluoro-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 61050877
2-bromo-5-chloro-N-ethyl-N-(furan-2-ylmethyl)benzamide
CID 103614267
N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 115541108
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N-benzyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 18830831
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 115541100
N-ethyl-N-(furan-2-ylmethyl)-3-hydroxybenzamide
CID 61421066
2-chloro-N-(furan-2-ylmethyl)-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 90495692
3-amino-N-ethyl-N-(2-ethylbutyl)-2-nitrobenzamide
CID 115548734
6-chloro-N-ethyl-N-(furan-2-ylmethyl)pyridine-3-carboxamide
CID 60738011
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide (CID 79832071) is 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide is CCN(Cc1ccco1)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The InChIKey is PVAJPNNZEPENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-2-16(9-10-5-4-8-21-10)14(18)11-6-3-7-12(15)13(11)17(19)20/h3-8H,2,9H2,1H3.
What are the key properties of 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide?
3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide has a molecular weight of 308.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 79832071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).