(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate

C15H11ClN2O5 — CID 174991770

IUPAC(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate
SMILESCCc1c(C(=O)OC(=O)c2cccnc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O5/c1-2-9-10(5-3-7-12(9)18(21)22)14(19)23-15(20)11-6-4-8-17-13(11)16/h3-8H,2H2,1H3
InChIKeyWJCSPSVILFNXIE-UHFFFAOYSA-N
MW334.72 g/mol
LogP3.20
Rot. Bonds4

About (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate

(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate (PubChem CID 174991770) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate
PubChem CID174991770
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate
SMILESCCc1c(C(=O)OC(=O)c2cccnc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O5/c1-2-9-10(5-3-7-12(9)18(21)22)14(19)23-15(20)11-6-4-8-17-13(11)16/h3-8H,2H2,1H3
InChIKeyWJCSPSVILFNXIE-UHFFFAOYSA-N
XLogP3.20
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

2-ethyl-3-nitrobenzoate
CID 21114937
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-ethyl-3-nitrophenol
CID 59302303
butyl 2-chloropyridine-3-carboxylate
CID 11310412
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
3-[(2-ethyl-6-nitrophenyl)methoxy]-2-methylpyridine
CID 144784299
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
cyclohexane;methyl 2-chloropyridine-3-carboxylate
CID 175229380
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[5-(benzenesulfonyl)-2-nitrophenyl] 2-chloropyridine-3-carboxylate
CID 2774576

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate?
The IUPAC name of (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate (CID 174991770) is (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate.
What is the SMILES notation for (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate?
The canonical SMILES for (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate is CCc1c(C(=O)OC(=O)c2cccnc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate?
The InChIKey is WJCSPSVILFNXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c1-2-9-10(5-3-7-12(9)18(21)22)14(19)23-15(20)11-6-4-8-17-13(11)16/h3-8H,2H2,1H3.
What are the key properties of (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate?
(2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate has a molecular weight of 334.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-nitrobenzoyl) 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 174991770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).