ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate

C12H12ClN3O4 — CID 176628872

IUPACethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccnc(Cl)c12)[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-2-20-12(17)9(16(18)19)5-7-6-15-8-3-4-14-11(13)10(7)8/h3-4,6,9,15H,2,5H2,1H3
InChIKeyQZFLAWVZRRETIX-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.97
Rot. Bonds5

About ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate

ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate (PubChem CID 176628872) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
PubChem CID176628872
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Nameethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccnc(Cl)c12)[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O4/c1-2-20-12(17)9(16(18)19)5-7-6-15-8-3-4-14-11(13)10(7)8/h3-4,6,9,15H,2,5H2,1H3
InChIKeyQZFLAWVZRRETIX-UHFFFAOYSA-N
XLogP1.97
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 3-(4-amino-1H-indol-3-yl)-2-nitropropanoate
CID 10967802
ethyl (2R)-2-nitro-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 98119872
(2,5-dioxopyrrolidin-1-yl) 2-[[3-(3-ethoxy-2-nitro-3-oxopropyl)-1H-indol-4-yl]amino]-3-methylbutanoate
CID 11730426
diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
CID 139679093
ethyl 3-[4-(dimethylamino)-2-ethylphenyl]-2-nitropropanoate
CID 101165855
ethyl (2R)-3-(4-methylphenyl)-2-nitropropanoate
CID 129405127
4-chloro-3-methyl-1H-pyrrolo[3,2-c]pyridine;ethane
CID 145441164
methyl 2-amino-3-(4-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 166609529
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)-1H-indol-3-yl]propanoate
CID 15172351
ethyl 2-[(2-chloro-3-nitro-4-pyridinyl)amino]acetate
CID 142740113
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
ethyl 3-(6-nitro-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 600253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate?
The IUPAC name of ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate (CID 176628872) is ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate?
The canonical SMILES for ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate is CCOC(=O)C(Cc1c[nH]c2ccnc(Cl)c12)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate?
The InChIKey is QZFLAWVZRRETIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-2-20-12(17)9(16(18)19)5-7-6-15-8-3-4-14-11(13)10(7)8/h3-4,6,9,15H,2,5H2,1H3.
What are the key properties of ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate?
ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate has a molecular weight of 297.70 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-1H-pyrrolo[3,2-c]pyridin-3-yl)-2-nitropropanoate is sourced from PubChem (CID 176628872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).