methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate

C12H11BrN2O4 — CID 81092389

IUPACmethyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11BrN2O4/c1-19-12(16)10(13)7-14-5-4-8-2-3-9(15(17)18)6-11(8)14/h2-6,10H,7H2,1H3
InChIKeyBYGPUHQIVUEELX-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.49
Rot. Bonds4

About methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate

methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate (PubChem CID 81092389) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
PubChem CID81092389
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Namemethyl 2-bromo-3-(6-nitroindol-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H11BrN2O4/c1-19-12(16)10(13)7-14-5-4-8-2-3-9(15(17)18)6-11(8)14/h2-6,10H,7H2,1H3
InChIKeyBYGPUHQIVUEELX-UHFFFAOYSA-N
XLogP2.49
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
methyl 5-(6-nitroindol-1-yl)-4-oxopentanoate
CID 157484608
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-(3-methylbutyl)-6-nitroindole
CID 116621059
1-but-2-ynyl-6-nitroindole
CID 116620986
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-(2-butoxyethyl)-6-nitroindole
CID 116621040

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate (CID 81092389) is methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate is COC(=O)C(Br)Cn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate?
The InChIKey is BYGPUHQIVUEELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c1-19-12(16)10(13)7-14-5-4-8-2-3-9(15(17)18)6-11(8)14/h2-6,10H,7H2,1H3.
What are the key properties of methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate?
methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate has a molecular weight of 327.13 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(6-nitroindol-1-yl)propanoate is sourced from PubChem (CID 81092389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).