ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate

C11H10Br2ClNO4 — CID 172558148

IUPACethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Br)C(Br)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10Br2ClNO4/c1-2-19-11(16)10(13)9(12)7-5-6(14)3-4-8(7)15(17)18/h3-5,9-10H,2H2,1H3
InChIKeyFTMPFPMOWREAID-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate

ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate (PubChem CID 172558148) has the molecular formula C11H10Br2ClNO4 and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
PubChem CID172558148
Molecular FormulaC11H10Br2ClNO4
Molecular Weight415.47 g/mol
Exact Mass412.87
IUPAC Nameethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
SMILESCCOC(=O)C(Br)C(Br)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H10Br2ClNO4/c1-2-19-11(16)10(13)9(12)7-5-6(14)3-4-8(7)15(17)18/h3-5,9-10H,2H2,1H3
InChIKeyFTMPFPMOWREAID-UHFFFAOYSA-N
XLogP4.01
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
CID 7158796
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
ethyl 2-(4-chloro-2-nitrophenyl)sulfanylpropanoate
CID 70413297
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate (CID 172558148) is ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate is CCOC(=O)C(Br)C(Br)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate?
The InChIKey is FTMPFPMOWREAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2ClNO4/c1-2-19-11(16)10(13)9(12)7-5-6(14)3-4-8(7)15(17)18/h3-5,9-10H,2H2,1H3.
What are the key properties of ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate?
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate has a molecular weight of 415.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate is sourced from PubChem (CID 172558148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).