ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate

C10H9ClN2O4 — CID 169480605

IUPACethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN2O4/c1-2-17-9(14)4-3-7-5-8(13(15)16)6-12-10(7)11/h3-6H,2H2,1H3
InChIKeyLKCBXKNWHKADJI-UHFFFAOYSA-N
MW256.64 g/mol
LogP2.22
Rot. Bonds4

About ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate

ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate (PubChem CID 169480605) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
PubChem CID169480605
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Nameethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H9ClN2O4/c1-2-17-9(14)4-3-7-5-8(13(15)16)6-12-10(7)11/h3-6H,2H2,1H3
InChIKeyLKCBXKNWHKADJI-UHFFFAOYSA-N
XLogP2.22
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 140543607
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 86673387
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169480515
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate (CID 169480605) is ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate is CCOC(=O)C=Cc1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate?
The InChIKey is LKCBXKNWHKADJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c1-2-17-9(14)4-3-7-5-8(13(15)16)6-12-10(7)11/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate?
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate has a molecular weight of 256.64 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169480605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).