ethyl 2-(3-bromopropyl)-5-nitrobenzoate

C12H14BrNO4 — CID 134642504

IUPACethyl 2-(3-bromopropyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1CCCBr
InChIInChI=1S/C12H14BrNO4/c1-2-18-12(15)11-8-10(14(16)17)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyCLXYXZAWYZRNFV-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2-(3-bromopropyl)-5-nitrobenzoate

ethyl 2-(3-bromopropyl)-5-nitrobenzoate (PubChem CID 134642504) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-5-nitrobenzoate
PubChem CID134642504
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 2-(3-bromopropyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1CCCBr
InChIInChI=1S/C12H14BrNO4/c1-2-18-12(15)11-8-10(14(16)17)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyCLXYXZAWYZRNFV-UHFFFAOYSA-N
XLogP3.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.10
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 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
CID 87779834
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-5-nitrobenzoate (CID 134642504) is ethyl 2-(3-bromopropyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-5-nitrobenzoate?
The InChIKey is CLXYXZAWYZRNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-18-12(15)11-8-10(14(16)17)6-5-9(11)4-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-5-nitrobenzoate?
ethyl 2-(3-bromopropyl)-5-nitrobenzoate has a molecular weight of 316.15 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-5-nitrobenzoate is sourced from PubChem (CID 134642504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).