2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium

C12H11ClN2O5 — CID 171118088

IUPAC2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1Cl.[NH3+]Cc1ccco1
InChIInChI=1S/C7H4ClNO4.C5H7NO/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-4-5-2-1-3-7-5/h1-3H,(H,10,11);1-3H,4,6H2
InChIKeyNMONMOGZWDZTAQ-UHFFFAOYSA-N
MW298.68 g/mol
LogP0.63
Rot. Bonds3

About 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium

2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium (PubChem CID 171118088) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium.

Molecular Properties

Compound Name2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
PubChem CID171118088
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
SMILESO=C([O-])c1cc([N+](=O)[O-])ccc1Cl.[NH3+]Cc1ccco1
InChIInChI=1S/C7H4ClNO4.C5H7NO/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-4-5-2-1-3-7-5/h1-3H,(H,10,11);1-3H,4,6H2
InChIKeyNMONMOGZWDZTAQ-UHFFFAOYSA-N
XLogP0.63
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(furan-2-ylmethylamino)-5-nitrobenzoate
CID 7202536
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
CID 90605055
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
2-chloro-N-(furan-2-ylmethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 2566916
(2-chloro-4-nitrophenyl)-(furan-2-yl)methanone
CID 18967626
2-(2-chloro-5-nitrophenyl)furan
CID 15318128
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631098
2-chloro-N-(furan-2-ylmethyl)-4-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 90495692
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
CID 90605057
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(furan-2-ylmethyl)acetamide
CID 17407249

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium?
The IUPAC name of 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium (CID 171118088) is 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium.
What is the SMILES notation for 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium?
The canonical SMILES for 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium is O=C([O-])c1cc([N+](=O)[O-])ccc1Cl.[NH3+]Cc1ccco1.
What is the InChIKey of 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium?
The InChIKey is NMONMOGZWDZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4.C5H7NO/c8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-4-5-2-1-3-7-5/h1-3H,(H,10,11);1-3H,4,6H2.
What are the key properties of 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium?
2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium has a molecular weight of 298.68 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium is sourced from PubChem (CID 171118088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).